diff options
Diffstat (limited to 'metadata/md5-cache/sci-chemistry')
73 files changed, 1064 insertions, 0 deletions
diff --git a/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.5 b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.5 new file mode 100644 index 000000000000..345db7592adb --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.5 @@ -0,0 +1,16 @@ +BDEPEND=dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] test? ( >=dev-python/pandas-0.17[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) test? ( dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test unpack +DESCRIPTION=Python framework for Gromacs +EAPI=8 +HOMEPAGE=https://gromacswrapper.readthedocs.io +INHERIT=distutils-r1 vcs-snapshot +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-3 LGPL-3 +RDEPEND=dev-python/six[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/matplotlib[python_targets_python3_10(-)?,python_targets_python3_11(-)?] sci-libs/numkit[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/Becksteinlab/GromacsWrapper/archive/release-0.8.5.tar.gz -> GromacsWrapper-0.8.5.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 vcs-snapshot bd69bf57fd2c34e99964a03b1d968177 +_md5_=424f4ffc322f6e130c20cf744d6ea618 diff --git a/metadata/md5-cache/sci-chemistry/MDAnalysis-2.6.1 b/metadata/md5-cache/sci-chemistry/MDAnalysis-2.6.1 new file mode 100644 index 000000000000..66586ca57993 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/MDAnalysis-2.6.1 @@ -0,0 +1,16 @@ +BDEPEND=>=dev-python/numpy-1.16.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=sci-biology/biopython-1.71[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/networkx-1.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/joblib-0.12[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/threadpoolctl[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] test? ( >=dev-python/numpy-1.16.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=sci-biology/biopython-1.71[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/networkx-1.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/joblib-0.12[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/threadpoolctl[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=A python library to analyze and manipulate molecular dynamics trajectories +EAPI=8 +HOMEPAGE=https://www.mdanalysis.org +INHERIT=distutils-r1 pypi +IUSE=test python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 +KEYWORDS=~amd64 ~amd64-linux +LICENSE=GPL-2 +RDEPEND=>=dev-python/numpy-1.16.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=sci-biology/biopython-1.71[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/networkx-1.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/joblib-0.12[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/threadpoolctl[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://files.pythonhosted.org/packages/source/M/MDAnalysis/MDAnalysis-2.6.1.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 pypi ad1b21f87d117ae9bb089bdb65b8f013 +_md5_=9956ad98bf5fb15bc52b3c20913235f2 diff --git a/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 b/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 new file mode 100644 index 000000000000..295d0e0cf910 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 @@ -0,0 +1,16 @@ +BDEPEND=test? ( >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=Parameter and topology file editor and molecular mechanical simulator engine +EAPI=8 +HOMEPAGE=https://parmed.github.io/ParmEd/html/index.html +INHERIT=distutils-r1 +IUSE=test python_targets_python3_10 +KEYWORDS=~amd64 +LICENSE=LGPL-2 +RDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) +REQUIRED_USE=|| ( python_targets_python3_10 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/ParmEd/ParmEd/archive/refs/tags/3.4.3.tar.gz -> ParmEd-3.4.3.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=9c159ea6d08a10ebaa436af52e048001 diff --git a/metadata/md5-cache/sci-chemistry/autodock-4.2.6 b/metadata/md5-cache/sci-chemistry/autodock-4.2.6 new file mode 100644 index 000000000000..50ada57cee9e --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/autodock-4.2.6 @@ -0,0 +1,14 @@ +BDEPEND=>=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=A suite of automated docking tools +EAPI=7 +HOMEPAGE=http://autodock.scripps.edu/ +INHERIT=autotools readme.gentoo-r1 +IUSE=examples openmp +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-2 +RESTRICT=test +SLOT=0 +SRC_URI=http://autodock.scripps.edu/downloads/autodock-registration/tars/dist426/autodocksuite-4.2.6-src.tar.gz +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe readme.gentoo-r1 b045f3acf546393ab6b3170781875358 +_md5_=043b1d517858236ad58fab99602078ac diff --git a/metadata/md5-cache/sci-chemistry/autodock-4.2.6-r1 b/metadata/md5-cache/sci-chemistry/autodock-4.2.6-r1 new file mode 100644 index 000000000000..3fcd5ced3564 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/autodock-4.2.6-r1 @@ -0,0 +1,14 @@ +BDEPEND=>=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=compile configure install postinst prepare +DESCRIPTION=A suite of automated docking tools +EAPI=8 +HOMEPAGE=https://autodock.scripps.edu/ +INHERIT=autotools readme.gentoo-r1 +IUSE=examples openmp +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-2 +RESTRICT=test +SLOT=0 +SRC_URI=https://autodock.scripps.edu/downloads/autodock-registration/tars/dist426/autodocksuite-4.2.6-src.tar.gz https://dev.gentoo.org/~nowa/autodock-4.2.6-drop-register-keyword.patch +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe readme.gentoo-r1 b045f3acf546393ab6b3170781875358 +_md5_=6e02a9e8fc734c3f57d1c53228605146 diff --git a/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 b/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 new file mode 100644 index 000000000000..ab3ef193f349 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 @@ -0,0 +1,14 @@ +DEFINED_PHASES=compile configure install prepare +DEPEND=dev-libs/boost:= +DESCRIPTION=Program for drug discovery, molecular docking and virtual screening +EAPI=7 +HOMEPAGE=http://vina.scripps.edu/ +INHERIT=flag-o-matic toolchain-funcs +IUSE=debug +KEYWORDS=amd64 ~x86 +LICENSE=Apache-2.0 +RDEPEND=dev-libs/boost:= +SLOT=0 +SRC_URI=http://vina.scripps.edu/download/autodock_vina_1_1_2.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe +_md5_=5ccb5cb6cfb340eedaa0499968160c30 diff --git a/metadata/md5-cache/sci-chemistry/autodock_vina-1.2.5 b/metadata/md5-cache/sci-chemistry/autodock_vina-1.2.5 new file mode 100644 index 000000000000..0961017c1afa --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/autodock_vina-1.2.5 @@ -0,0 +1,14 @@ +DEFINED_PHASES=compile configure install prepare +DEPEND=dev-libs/boost:= +DESCRIPTION=Program for drug discovery, molecular docking and virtual screening +EAPI=7 +HOMEPAGE=http://vina.scripps.edu/ +INHERIT=flag-o-matic toolchain-funcs +IUSE=debug +KEYWORDS=amd64 ~x86 +LICENSE=Apache-2.0 +RDEPEND=dev-libs/boost:= +SLOT=0 +SRC_URI=https://github.com/ccsb-scripps/AutoDock-Vina/archive/refs/tags/v1.2.5.tar.gz -> autodock_vina-1.2.5.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe +_md5_=1deb03fede1c593ae7f91f1b9f7448ba diff --git a/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 b/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 new file mode 100644 index 000000000000..80e1e3a28a06 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 @@ -0,0 +1,17 @@ +BDEPEND=doc? ( app-text/doxygen media-gfx/graphviz ) app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test unpack +DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.95.1[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) dev-cpp/eigen:3 test? ( dev-qt/qttest:5 ) +DESCRIPTION=Advanced molecule editor and visualizer 2 +EAPI=8 +HOMEPAGE=https://www.openchemistry.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop docs cmake xdg +IUSE=rpc test vtk doc +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD GPL-2+ +RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.95.1[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/OpenChemistry/avogadroapp/archive/1.95.1.tar.gz -> avogadro2-1.95.1.tar.gz https://github.com/OpenChemistry/avogadro-i18n/archive/3b8a86cc37e988b043d1503d2f11068389b0aca3.tar.gz -> avogadro2-1.95.1-i18n.tar.gz +_eclasses_=desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed docs 006125f2158d2f16904ebd9114336058 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 xdg 3ef49a87c52c8b77c476351195dfe575 +_md5_=63852b6e1a0d593b6df49dc2b1b457f0 diff --git a/metadata/md5-cache/sci-chemistry/avogadro2-1.97.0 b/metadata/md5-cache/sci-chemistry/avogadro2-1.97.0 new file mode 100644 index 000000000000..f7ec04f51e8d --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/avogadro2-1.97.0 @@ -0,0 +1,17 @@ +BDEPEND=doc? ( app-text/doxygen media-gfx/graphviz ) app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test unpack +DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.97.0[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) dev-cpp/eigen:3 test? ( dev-qt/qttest:5 ) +DESCRIPTION=Advanced molecule editor and visualizer 2 +EAPI=8 +HOMEPAGE=https://www.openchemistry.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop docs cmake xdg +IUSE=rpc test vtk doc +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD GPL-2+ +RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.97.0[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/OpenChemistry/avogadroapp/archive/1.97.0.tar.gz -> avogadro2-1.97.0.tar.gz https://github.com/OpenChemistry/avogadro-i18n/archive/13c4286102373658cea48a33b86536ab5793da66.tar.gz -> avogadro2-1.97.0-i18n.tar.gz +_eclasses_=desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed docs 006125f2158d2f16904ebd9114336058 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 xdg 3ef49a87c52c8b77c476351195dfe575 +_md5_=4d16d471e4fb5d4f76219007401eda51 diff --git a/metadata/md5-cache/sci-chemistry/bodr-10 b/metadata/md5-cache/sci-chemistry/bodr-10 new file mode 100644 index 000000000000..30ad1429419a --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/bodr-10 @@ -0,0 +1,10 @@ +BDEPEND=dev-libs/libxslt +DEFINED_PHASES=prepare +DESCRIPTION=The Blue Obelisk Data Repository listing element and isotope properties +EAPI=8 +HOMEPAGE=https://sourceforge.net/projects/bodr +KEYWORDS=~amd64 ~x86 ~ppc-macos +LICENSE=MIT +SLOT=0 +SRC_URI=https://downloads.sourceforge.net/bodr/bodr-10.tar.bz2 +_md5_=82cddea942858337b1dcd448f961c791 diff --git a/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 b/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 new file mode 100644 index 000000000000..ac8a6dda2247 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 @@ -0,0 +1,11 @@ +DEFINED_PHASES=install +DESCRIPTION=Analysis of NMR spectra and Computer Aided Resonance Assignment +EAPI=7 +HOMEPAGE=http://www.nmr.ch +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=CARA +RDEPEND=!prefix? ( >=media-libs/fontconfig-2.10.92[abi_x86_32(-)] >=media-libs/freetype-2.5.0.1[abi_x86_32(-)] >=x11-libs/libICE-1.0.8-r1[abi_x86_32(-)] >=x11-libs/libSM-1.2.1-r1[abi_x86_32(-)] >=x11-libs/libX11-1.6.2[abi_x86_32(-)] >=x11-libs/libXcursor-1.1.14[abi_x86_32(-)] >=x11-libs/libXext-1.3.2[abi_x86_32(-)] >=x11-libs/libXi-1.7.2[abi_x86_32(-)] >=x11-libs/libXrandr-1.4.2[abi_x86_32(-)] >=x11-libs/libXrender-0.9.8[abi_x86_32(-)] ) sys-libs/glibc sys-libs/libstdc++-v3:5 +RESTRICT=bindist mirror +SLOT=0 +SRC_URI=http://www.cara.nmr-software.org/downloads/cara_1.8.4_linux.gz https://dev.gentoo.org/~jlec/distfiles//Start1.2.cara.xz +_md5_=4414b82ca7e9acac088e2d2a3ff904b5 diff --git a/metadata/md5-cache/sci-chemistry/chemex-2024.05.3-r1 b/metadata/md5-cache/sci-chemistry/chemex-2024.05.3-r1 new file mode 100644 index 000000000000..6434c86f098d --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemex-2024.05.3-r1 @@ -0,0 +1,17 @@ +BDEPEND=test? ( python_single_target_python3_11? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_11(-)] >=dev-python/emcee-3.1.4[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_11(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_11(-)] >=dev-python/numpy-1.26.4[python_targets_python3_11(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_11(-)] >=dev-python/rich-13.7.1[python_targets_python3_11(-)] >=dev-python/scipy-1.13.0[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_12(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_12(-)] >=dev-python/emcee-3.1.4[python_targets_python3_12(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_12(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_12(-)] >=dev-python/numpy-1.26.4[python_targets_python3_12(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_12(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_12(-)] >=dev-python/rich-13.7.1[python_targets_python3_12(-)] >=dev-python/scipy-1.13.0[python_targets_python3_12(-)] ) python_single_target_python3_11? ( >=dev-python/pytest-7.4.4[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/pytest-7.4.4[python_targets_python3_12(-)] ) ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) python_single_target_python3_11? ( >=dev-python/gpep517-15[python_targets_python3_11(-)] >=dev-python/pdm-backend-2.1.8[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/gpep517-15[python_targets_python3_12(-)] >=dev-python/pdm-backend-2.1.8[python_targets_python3_12(-)] ) +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=python_single_target_python3_11? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_11(-)] >=dev-python/emcee-3.1.4[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_11(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_11(-)] >=dev-python/numpy-1.26.4[python_targets_python3_11(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_11(-)] >=dev-python/rich-13.7.1[python_targets_python3_11(-)] >=dev-python/scipy-1.13.0[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_12(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_12(-)] >=dev-python/emcee-3.1.4[python_targets_python3_12(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_12(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_12(-)] >=dev-python/numpy-1.26.4[python_targets_python3_12(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_12(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_12(-)] >=dev-python/rich-13.7.1[python_targets_python3_12(-)] >=dev-python/scipy-1.13.0[python_targets_python3_12(-)] ) +DESCRIPTION=Program to fit chemical exchange induced shift and relaxation data +EAPI=8 +HOMEPAGE=https://github.com/gbouvignies/chemex +INHERIT=distutils-r1 +IUSE=test test python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 +LICENSE=BSD +RDEPEND=python_single_target_python3_11? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_11(-)] >=dev-python/emcee-3.1.4[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_11(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_11(-)] >=dev-python/numpy-1.26.4[python_targets_python3_11(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_11(-)] >=dev-python/rich-13.7.1[python_targets_python3_11(-)] >=dev-python/scipy-1.13.0[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_12(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_12(-)] >=dev-python/emcee-3.1.4[python_targets_python3_12(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_12(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_12(-)] >=dev-python/numpy-1.26.4[python_targets_python3_12(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_12(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_12(-)] >=dev-python/rich-13.7.1[python_targets_python3_12(-)] >=dev-python/scipy-1.13.0[python_targets_python3_12(-)] ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=^^ ( python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://github.com/gbouvignies/ChemEx/archive/refs/tags/v2024.05.3.tar.gz -> chemex-2024.05.3.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=ab972cea82eedf80c5ebc16d5228124f diff --git a/metadata/md5-cache/sci-chemistry/chemex-2024.09.25 b/metadata/md5-cache/sci-chemistry/chemex-2024.09.25 new file mode 100644 index 000000000000..b8fe466f933b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemex-2024.09.25 @@ -0,0 +1,17 @@ +BDEPEND=test? ( python_single_target_python3_11? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_11(-)] >=dev-python/emcee-3.1.4[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_11(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_11(-)] >=dev-python/numpy-1.26.4[python_targets_python3_11(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_11(-)] >=dev-python/rich-13.7.1[python_targets_python3_11(-)] >=dev-python/scipy-1.13.0[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_12(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_12(-)] >=dev-python/emcee-3.1.4[python_targets_python3_12(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_12(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_12(-)] >=dev-python/numpy-1.26.4[python_targets_python3_12(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_12(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_12(-)] >=dev-python/rich-13.7.1[python_targets_python3_12(-)] >=dev-python/scipy-1.13.0[python_targets_python3_12(-)] ) python_single_target_python3_11? ( >=dev-python/pytest-7.4.4[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/pytest-7.4.4[python_targets_python3_12(-)] ) ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) python_single_target_python3_11? ( >=dev-python/gpep517-15[python_targets_python3_11(-)] >=dev-python/pdm-backend-2.1.8[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/gpep517-15[python_targets_python3_12(-)] >=dev-python/pdm-backend-2.1.8[python_targets_python3_12(-)] ) +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=python_single_target_python3_11? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_11(-)] >=dev-python/emcee-3.1.4[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_11(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_11(-)] >=dev-python/numpy-1.26.4[python_targets_python3_11(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_11(-)] >=dev-python/rich-13.7.1[python_targets_python3_11(-)] >=dev-python/scipy-1.13.0[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_12(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_12(-)] >=dev-python/emcee-3.1.4[python_targets_python3_12(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_12(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_12(-)] >=dev-python/numpy-1.26.4[python_targets_python3_12(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_12(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_12(-)] >=dev-python/rich-13.7.1[python_targets_python3_12(-)] >=dev-python/scipy-1.13.0[python_targets_python3_12(-)] ) +DESCRIPTION=Program to fit chemical exchange induced shift and relaxation data +EAPI=8 +HOMEPAGE=https://github.com/gbouvignies/chemex +INHERIT=distutils-r1 +IUSE=test test python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 +LICENSE=BSD +RDEPEND=python_single_target_python3_11? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_11(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_11(-)] >=dev-python/emcee-3.1.4[python_targets_python3_11(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_11(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_11(-)] >=dev-python/numpy-1.26.4[python_targets_python3_11(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_11(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_11(-)] >=dev-python/rich-13.7.1[python_targets_python3_11(-)] >=dev-python/scipy-1.13.0[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/annotated-types-0.6.0[python_targets_python3_12(-)] >=dev-python/cachetools-5.3.3[python_targets_python3_12(-)] >=dev-python/emcee-3.1.4[python_targets_python3_12(-)] >=dev-python/lmfit-1.2.2[python_targets_python3_12(-)] >=dev-python/matplotlib-3.8.4[python_targets_python3_12(-)] >=dev-python/numpy-1.26.4[python_targets_python3_12(-)] >=dev-python/pydantic-2.6.4[python_targets_python3_12(-)] >=dev-python/rapidfuzz-3.7.0[python_targets_python3_12(-)] >=dev-python/rich-13.7.1[python_targets_python3_12(-)] >=dev-python/scipy-1.13.0[python_targets_python3_12(-)] ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=^^ ( python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://github.com/gbouvignies/ChemEx/archive/refs/tags/v2024.09.25.tar.gz -> chemex-2024.09.25.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=ab972cea82eedf80c5ebc16d5228124f diff --git a/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.95_pre20171122 b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.95_pre20171122 new file mode 100644 index 000000000000..3a72e77b3651 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.95_pre20171122 @@ -0,0 +1,15 @@ +BDEPEND=dev-util/intltool dev-util/desktop-file-utils dev-libs/libxslt virtual/pkgconfig >=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=configure postinst postrm preinst prepare +DEPEND=x11-misc/shared-mime-info +DESCRIPTION=A collection of data files to add support for chemical MIME types +EAPI=8 +HOMEPAGE=https://github.com/dleidert/chemical-mime +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=autotools xdg +KEYWORDS=amd64 arm arm64 x86 +LICENSE=LGPL-2.1 +RDEPEND=x11-misc/shared-mime-info +SLOT=0 +SRC_URI=https://github.com/dleidert/chemical-mime/archive/4fd66e3b3b7d922555d1e25587908b036805c45b.tar.gz -> chemical-mime-data-0.1.95_pre20171122.tar.gz +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe xdg-utils 42869b3c8d86a70ef3cf75165a395e09 xdg 3ef49a87c52c8b77c476351195dfe575 +_md5_=67fd0b705822c0d8cdcc2d9e6dfe49e6 diff --git a/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 new file mode 100644 index 000000000000..01c3c314f29b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 @@ -0,0 +1,15 @@ +BDEPEND=virtual/pkgconfig >=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=configure install prepare +DEPEND=dev-libs/glib:2 media-gfx/transfig x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf ) +DESCRIPTION=A GTK program for drawing organic molecules +EAPI=7 +HOMEPAGE=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/ +INHERIT=autotools desktop +IUSE=emf gnome nls +KEYWORDS=~amd64 ~ppc ~x86 +LICENSE=GPL-2 +RDEPEND=dev-libs/glib:2 media-gfx/transfig x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf ) +SLOT=0 +SRC_URI=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool-1.6.14.tar.gz +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed +_md5_=ec2a33e3b596e37ff37f7d67c3756378 diff --git a/metadata/md5-cache/sci-chemistry/chemtool-1.6.14-r1 b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14-r1 new file mode 100644 index 000000000000..4b6778a083be --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/pkgconfig >=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=configure install prepare +DEPEND=dev-libs/glib:2 >=media-gfx/fig2dev-3.2.9-r1 x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf ) +DESCRIPTION=A GTK program for drawing organic molecules +EAPI=8 +HOMEPAGE=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/ +INHERIT=autotools desktop +IUSE=emf +KEYWORDS=~amd64 ~ppc ~x86 +LICENSE=GPL-2 +RDEPEND=dev-libs/glib:2 >=media-gfx/fig2dev-3.2.9-r1 x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf ) +SLOT=0 +SRC_URI=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool-1.6.14.tar.gz https://upload.wikimedia.org/wikipedia/commons/5/58/Adamantane_acsv.svg -> chemtool.png +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed +_md5_=453d4c21f1a070c9a7623112bcebb3f9 diff --git a/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 b/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 new file mode 100644 index 000000000000..48ab2a32b274 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 @@ -0,0 +1,11 @@ +DEFINED_PHASES=install prepare +DEPEND=>=sci-chemistry/cluster-1.3.081231-r1 sci-chemistry/probe +DESCRIPTION=Build lists of van der Waals clashes from an input PDB file +EAPI=7 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +RDEPEND=>=sci-chemistry/cluster-1.3.081231-r1 sci-chemistry/probe +SLOT=0 +SRC_URI=mirror://gentoo/molprobity-3.17.tgz +_md5_=12a0a8dc9245bcd63ced6a0abcc2e286 diff --git a/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 new file mode 100644 index 000000000000..d0e6e1297bbd --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 @@ -0,0 +1,11 @@ +DEFINED_PHASES=configure install +DESCRIPTION=Build lists of collections of interacting items +EAPI=8 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/cluster/cluster.1.3.081231.src.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=764c8f8a4af6dd888eea6b7aeb2ebaa0 diff --git a/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r2 b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r2 new file mode 100644 index 000000000000..aadcb9ca018f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r2 @@ -0,0 +1,11 @@ +DEFINED_PHASES=configure install +DESCRIPTION=Build lists of collections of interacting items +EAPI=8 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/cluster/cluster.1.3.081231.src.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=736dc52647e90d4a83eb85374107a121 diff --git a/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 b/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 new file mode 100644 index 000000000000..c778688b7176 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 @@ -0,0 +1,13 @@ +DEFINED_PHASES=configure install +DEPEND=dev-libs/boost:=[bzip2,zlib] +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=Boost-1.0 +RDEPEND=dev-libs/boost:=[bzip2,zlib] +SLOT=0 +SRC_URI=ftp://ftp.cmbi.ru.nl/pub/molbio/software/dssp-2/dssp-2.2.1.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=59e4c5020f62cd80c28ba1ca822f59ec diff --git a/metadata/md5-cache/sci-chemistry/dssp-3.0.11 b/metadata/md5-cache/sci-chemistry/dssp-3.0.11 new file mode 100644 index 000000000000..6b7939759c0d --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-3.0.11 @@ -0,0 +1,15 @@ +BDEPEND=>=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=install prepare +DEPEND=dev-lang/perl:= dev-libs/boost:=[bzip2,zlib] +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/cmbi/hssp +INHERIT=autotools +KEYWORDS=amd64 ~arm ~arm64 ~x86 ~amd64-linux ~x86-linux +LICENSE=Boost-1.0 +RDEPEND=dev-lang/perl:= dev-libs/boost:=[bzip2,zlib] +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/cmbi/hssp/archive/refs/tags/3.0.11.tar.gz -> dssp-3.0.11.tar.gz +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe +_md5_=b8fa01bcfdc6923a04bf6e867113abfd diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.4.10 b/metadata/md5-cache/sci-chemistry/dssp-4.4.10 new file mode 100644 index 000000000000..1b7fbf4655aa --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-4.4.10 @@ -0,0 +1,13 @@ +BDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 dev-cpp/catch:0 app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp +INHERIT=cmake +KEYWORDS=~amd64 ~x86 +LICENSE=BSD-2 +RDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 +SLOT=0 +SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/v4.4.10.tar.gz -> dssp-4.4.10.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 +_md5_=1dfbcbab0e49a51cf29b67c63661afa0 diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.4.7 b/metadata/md5-cache/sci-chemistry/dssp-4.4.7 new file mode 100644 index 000000000000..8389609aa296 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-4.4.7 @@ -0,0 +1,13 @@ +BDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 dev-cpp/catch:0 app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp +INHERIT=cmake +KEYWORDS=~amd64 ~x86 +LICENSE=BSD-2 +RDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 +SLOT=0 +SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/v4.4.7.tar.gz -> dssp-4.4.7.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 +_md5_=1dfbcbab0e49a51cf29b67c63661afa0 diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.4.8 b/metadata/md5-cache/sci-chemistry/dssp-4.4.8 new file mode 100644 index 000000000000..7f74dc947d62 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/dssp-4.4.8 @@ -0,0 +1,13 @@ +BDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 dev-cpp/catch:0 app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare test +DESCRIPTION=The protein secondary structure standard +EAPI=8 +HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp +INHERIT=cmake +KEYWORDS=~amd64 ~x86 +LICENSE=BSD-2 +RDEPEND=dev-libs/boost:=[zlib] >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 +SLOT=0 +SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/v4.4.8.tar.gz -> dssp-4.4.8.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 +_md5_=1dfbcbab0e49a51cf29b67c63661afa0 diff --git a/metadata/md5-cache/sci-chemistry/easychem-0.6-r2 b/metadata/md5-cache/sci-chemistry/easychem-0.6-r2 new file mode 100644 index 000000000000..014a8b7c25f9 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/easychem-0.6-r2 @@ -0,0 +1,14 @@ +BDEPEND=dev-lang/perl virtual/pkgconfig +DEFINED_PHASES=compile install prepare +DEPEND=app-text/ghostscript-gpl media-gfx/pstoedit x11-libs/gtk+:2 +DESCRIPTION=Chemical structure drawing program - focused on presentation +EAPI=8 +HOMEPAGE=http://easychem.sourceforge.net/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-2 +RDEPEND=app-text/ghostscript-gpl media-gfx/pstoedit x11-libs/gtk+:2 +SLOT=0 +SRC_URI=https://downloads.sourceforge.net/easychem/easychem-0.6.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=d427dd0a2388957fae9904fc72043684 diff --git a/metadata/md5-cache/sci-chemistry/elem-1.0.3-r3 b/metadata/md5-cache/sci-chemistry/elem-1.0.3-r3 new file mode 100644 index 000000000000..4def8d5abcdc --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/elem-1.0.3-r3 @@ -0,0 +1,13 @@ +DEFINED_PHASES=compile configure install +DEPEND=x11-libs/xforms +DESCRIPTION=periodic table of the elements +EAPI=8 +HOMEPAGE=http://elem.sourceforge.net/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 +LICENSE=GPL-2 +RDEPEND=x11-libs/xforms +SLOT=0 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( test ) +SLOT=0/2022.6 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2022.6.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2022.6.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2022.6.tar.gz ) +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 +_md5_=bb6c6f92ea1ce515df9ea20a566f86ab diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2023.5 b/metadata/md5-cache/sci-chemistry/gromacs-2023.5 new file mode 100644 index 000000000000..8844f950622b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2023.5 @@ -0,0 +1,16 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0/2023.5 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2023.5.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2023.5.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2023.5.tar.gz ) +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 +_md5_=52e25c468ee19df608f1ad63e33f9a26 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2023.9999 b/metadata/md5-cache/sci-chemistry/gromacs-2023.9999 new file mode 100644 index 000000000000..017510d7eb10 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2023.9999 @@ -0,0 +1,15 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3 +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +PROPERTIES=live +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0/2023.9999 +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 git-r3 875eb471682d3e1f18da124be97dcc81 +_md5_=52e25c468ee19df608f1ad63e33f9a26 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2024 b/metadata/md5-cache/sci-chemistry/gromacs-2024 new file mode 100644 index 000000000000..72179b7e8c30 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2024 @@ -0,0 +1,16 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0/2024 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2024.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2024.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2024.tar.gz ) +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 +_md5_=2913fa98274b71a930f88d0aaee5c3fd diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2024.3 b/metadata/md5-cache/sci-chemistry/gromacs-2024.3 new file mode 100644 index 000000000000..d725d7ee8cfd --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2024.3 @@ -0,0 +1,16 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 -arm ~arm64 ~riscv ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0/2024.3 +SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2024.3.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2024.3.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2024.3.tar.gz ) +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 +_md5_=9c9b2e478c2d89f1ee522b770365b463 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-2024.9999 b/metadata/md5-cache/sci-chemistry/gromacs-2024.9999 new file mode 100644 index 000000000000..20a5a1c2e6c0 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-2024.9999 @@ -0,0 +1,15 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3 +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +PROPERTIES=live +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0/2024.9999 +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 git-r3 875eb471682d3e1f18da124be97dcc81 +_md5_=9c9b2e478c2d89f1ee522b770365b463 diff --git a/metadata/md5-cache/sci-chemistry/gromacs-9999 b/metadata/md5-cache/sci-chemistry/gromacs-9999 new file mode 100644 index 000000000000..47f2424a9968 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/gromacs-9999 @@ -0,0 +1,15 @@ +BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hdf5? ( sci-libs/hdf5 ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) nnpot? ( sci-libs/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack +DESCRIPTION=The ultimate molecular dynamics simulation package +EAPI=8 +HOMEPAGE=https://www.gromacs.org/ +INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3 +IUSE=blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hdf5 +hwloc lapack mkl mpi nnpot +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) +PROPERTIES=live +RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/clang-runtime[openmp] ) fftw? ( sci-libs/fftw:3.0= ) hdf5? ( sci-libs/hdf5 ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) nnpot? ( sci-libs/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) opencl? ( single-precision ) cuda? ( !opencl ) clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0/9999 +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358 git-r3 875eb471682d3e1f18da124be97dcc81 +_md5_=f2f7b41c60ea6a0b6b1261e17c8f459f diff --git a/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 b/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 new file mode 100644 index 000000000000..f03072685430 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 @@ -0,0 +1,14 @@ +BDEPEND=app-arch/sharutils +DEFINED_PHASES=compile install unpack +DEPEND=sci-libs/libpdb++ +DESCRIPTION=An open source implementation of sci-chemistry/dssp +EAPI=7 +HOMEPAGE=http://www.cgl.ucsf.edu/Overview/software.html +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=sci-libs/libpdb++ +SLOT=0 +SRC_URI=mirror://gentoo/ksdssp-040728.shar +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=d9484bfa46cce35d2317ffe1b0a890a9 diff --git a/metadata/md5-cache/sci-chemistry/modeller-10.5 b/metadata/md5-cache/sci-chemistry/modeller-10.5 new file mode 100644 index 000000000000..0262b1e77c20 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/modeller-10.5 @@ -0,0 +1,17 @@ +BDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] +DEFINED_PHASES=compile config configure install postinst postrm prepare setup test +DEPEND=>=dev-lang/swig-1.3 python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +DESCRIPTION=Homology or comparative modeling of protein three-dimensional structures +EAPI=7 +HOMEPAGE=https://salilab.org/modeller/ +INHERIT=distutils-r1 +IUSE=doc examples python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 debug +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=modeller +RDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) +RESTRICT=mirror +SLOT=0 +SRC_URI=https://salilab.org/modeller/10.5/modeller-10.5.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=c389b9e9e74f5718f27ab8b4c1311583 diff --git a/metadata/md5-cache/sci-chemistry/molden-6.9-r1 b/metadata/md5-cache/sci-chemistry/molden-6.9-r1 new file mode 100644 index 000000000000..1f7aad9595db --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molden-6.9-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/fortran +DEFINED_PHASES=compile install prepare setup +DEPEND=x11-libs/libXmu opengl? ( media-libs/freeglut virtual/opengl virtual/glu ) virtual/fortran +DESCRIPTION=Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac +EAPI=8 +HOMEPAGE=https://www.theochem.ru.nl/molden/ +INHERIT=desktop fortran-2 flag-o-matic toolchain-funcs +IUSE=opengl +KEYWORDS=amd64 ~x86 +LICENSE=MOLDEN +RDEPEND=x11-libs/libXmu opengl? ( media-libs/freeglut virtual/opengl virtual/glu ) sci-chemistry/surf virtual/fortran +SLOT=0 +SRC_URI=ftp://ftp.science.ru.nl/pub/Molden/molden6.9.tar.gz +_eclasses_=desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 fortran-2 54fcb693257134adae26819685891ecc flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe +_md5_=9aa6ccc7bbccdef90f61709317e200a8 diff --git a/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 b/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 new file mode 100644 index 000000000000..b1ff1c3d3b74 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 @@ -0,0 +1,13 @@ +BDEPEND=doc? ( virtual/latex-base ) +DEFINED_PHASES=compile configure install prepare +DESCRIPTION=Molecular dynamics simulations platform +EAPI=7 +HOMEPAGE=http://www.ccp5.ac.uk/moldy/moldy.html +INHERIT=toolchain-funcs +IUSE=doc +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux ~ppc-macos +LICENSE=GPL-2 +SLOT=0 +SRC_URI=ftp://ftp.earth.ox.ac.uk/pub/keith/moldy-2.16e.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=e9e40f56e24c1ccce0db04513b4fee54 diff --git a/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 b/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 new file mode 100644 index 000000000000..18c31c6fcae2 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 @@ -0,0 +1,17 @@ +BDEPEND=doc? ( app-text/doxygen ) app-alternatives/ninja >=dev-build/cmake-3.20.5 test? ( x11-base/xorg-server[xvfb] x11-apps/xhost ) +DEFINED_PHASES=compile configure install prepare test +DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtwidgets:5 zeromq? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) net-libs/cppzmq:0= ) +DESCRIPTION=Abstract, manage and coordinate execution of tasks +EAPI=7 +HOMEPAGE=https://www.openchemistry.org/projects/molequeue/ +INHERIT=cmake python-r1 virtualx +IUSE=+client doc server test +zeromq python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 test +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtwidgets:5 zeromq? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) net-libs/cppzmq:0= ) +REQUIRED_USE=server? ( client ) test? ( server ) zeromq? ( || ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) ) +RESTRICT=test !test? ( test ) +SLOT=0 +SRC_URI=https://github.com/OpenChemistry/molequeue/archive/0.9.0.tar.gz -> molequeue-0.9.0.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 eapi8-dosym 5ac4857ad078256d939c44f7c64197a9 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 virtualx 9741d451eb64ea8bb9faee90d68a9b68 +_md5_=3ff43d0d8e46513eac84b0e1af756aec diff --git a/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r9 b/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r9 new file mode 100644 index 000000000000..aec17312a673 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r9 @@ -0,0 +1,13 @@ +DEFINED_PHASES=install prepare setup +DEPEND=|| ( ( media-libs/mesa[X(+)] x11-libs/libGLw ) media-libs/mesa[motif(-),X(+)] ) media-libs/libjpeg-turbo:= media-libs/libpng:= media-libs/tiff:= sys-libs/zlib virtual/glu x11-libs/libXpm x11-libs/motif:0 x11-apps/xdpyinfo +DESCRIPTION=Publication-quality molecular visualization package +EAPI=8 +HOMEPAGE=http://www.csb.yale.edu/userguides/graphics/molmol/molmol_descrip.html http://pjf.net/science/molmol.html +INHERIT=desktop toolchain-funcs +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux +LICENSE=molmol +RDEPEND=|| ( ( media-libs/mesa[X(+)] x11-libs/libGLw ) media-libs/mesa[motif(-),X(+)] ) media-libs/libjpeg-turbo:= media-libs/libpng:= media-libs/tiff:= sys-libs/zlib virtual/glu x11-libs/libXpm x11-libs/motif:0 x11-apps/xdpyinfo +SLOT=0 +SRC_URI=ftp://ftp.mol.biol.ethz.ch/software/MOLMOL/unix-gzip/molmol-2k.2.0-src.tar.gz ftp://ftp.mol.biol.ethz.ch/software/MOLMOL/unix-gzip/molmol-2k.2.0-doc.tar.gz https://dev.gentoo.org/~soap/distfiles/molmol-patches.tbz2 https://dev.gentoo.org/~pacho/molmol/molmol_256.png +_eclasses_=desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=15985fe245dbd4ab78b3a6b066969002 diff --git a/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 b/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 new file mode 100644 index 000000000000..b2f8e2185243 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 @@ -0,0 +1,15 @@ +BDEPEND=dev-qt/linguist-tools:5 app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test +DEPEND=>=sci-chemistry/openbabel-3:= dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5 +DESCRIPTION=A drawing tool for 2D molecular structures +EAPI=8 +HOMEPAGE=http://molsketch.sourceforge.net/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=cmake xdg +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-2 +RDEPEND=>=sci-chemistry/openbabel-3:= dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5 +SLOT=0 +SRC_URI=https://downloads.sourceforge.net/project/molsketch/Molsketch/Molsketch-0.7.2-src.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 xdg 3ef49a87c52c8b77c476351195dfe575 +_md5_=97dc879eb5f859808ab23e82f7e63188 diff --git a/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4 b/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4 new file mode 100644 index 000000000000..7fdad3556e39 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4 @@ -0,0 +1,15 @@ +BDEPEND=dev-lang/perl app-alternatives/lex virtual/pkgconfig doc? ( app-text/doxygen media-gfx/graphviz ) >=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=configure install postinst prepare test +DEPEND=virtual/blas virtual/lapack mpi? ( virtual/mpi[cxx] ) tk? ( dev-lang/tk:0 ) +DESCRIPTION=The Massively Parallel Quantum Chemistry Program +EAPI=8 +HOMEPAGE=http://www.mpqc.org/ +INHERIT=autotools toolchain-funcs +IUSE=doc mpi threads tk +KEYWORDS=~amd64 ~ppc ~ppc64 ~x86 +LICENSE=GPL-2 +RDEPEND=virtual/blas virtual/lapack mpi? ( virtual/mpi[cxx] ) tk? ( dev-lang/tk:0 ) +SLOT=0 +SRC_URI=https://downloads.sourceforge.net/mpqc/mpqc-2.3.1.tar.bz2 +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe +_md5_=311e41863133b8b4c7a09cc14d7000b2 diff --git a/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 b/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 new file mode 100644 index 000000000000..3aeb0a56d079 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 @@ -0,0 +1,10 @@ +DEFINED_PHASES=install nofetch +DESCRIPTION=MSMS very efficiently computes triangulations of Solvent Excluded Surfaces +EAPI=7 +HOMEPAGE=http://mgl.scripps.edu/people/sanner/html/msms_home.html +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=MSMS +RESTRICT=fetch +SLOT=0 +SRC_URI=amd64? ( msms_i86_64Linux2_2.6.1.tar.gz ) x86? ( msms_i86Linux2_2.6.1.tar.gz ) +_md5_=9c4fdde483d407b29c67ede3f4ca6d2a diff --git a/metadata/md5-cache/sci-chemistry/mustang-3.2.2 b/metadata/md5-cache/sci-chemistry/mustang-3.2.2 new file mode 100644 index 000000000000..7f1988702a39 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/mustang-3.2.2 @@ -0,0 +1,11 @@ +DEFINED_PHASES=compile install postinst prepare test +DESCRIPTION=MUltiple STructural AligNment AlGorithm +EAPI=8 +HOMEPAGE=http://www.csse.monash.edu.au/~karun/Site/mustang.html +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +SLOT=0 +SRC_URI=http://www.csse.monash.edu.au/~karun/mustang/mustang_v3.2.2.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=72b39ceaad63740f4488fd6f1fd3691e diff --git a/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1 b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1 new file mode 100644 index 000000000000..b7ed33ee4992 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1 @@ -0,0 +1,17 @@ +BDEPEND=dev-lang/perl doc? ( app-text/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst postrm prepare pretend setup test +DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl ) +DESCRIPTION=Interconverts file formats used in molecular modeling +EAPI=8 +HOMEPAGE=https://openbabel.org/ https://github.com/openbabel/openbabel/ +INHERIT=cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils +IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 +KEYWORDS=amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~ppc-macos +LICENSE=GPL-2 +RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl ) +REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) ) test? ( inchi json !minimal wxwidgets ) +RESTRICT=!test? ( test ) +SLOT=0/7.0.0 +SRC_URI=https://github.com/openbabel/openbabel/archive/08e23f39b0cc39b4eebd937a5a2ffc1a7bac3e1b.tar.gz -> openbabel-3.1.1_p20210225.tar.gz https://openbabel.org/docs/dev/_static/babel130.png -> openbabel.png https://openbabel.org/OBTitle.jpg -> openbabel.jpg +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed perl-functions 1863acf0982afafc67797e3ce7275b4c out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 wxwidgets 9a707a3f9f1ea7aa703b1e46552291e5 +_md5_=1647cef4ecf923608c5e83b1c506d402 diff --git a/metadata/md5-cache/sci-chemistry/openbabel-9999 b/metadata/md5-cache/sci-chemistry/openbabel-9999 new file mode 100644 index 000000000000..b540e1e9a5eb --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/openbabel-9999 @@ -0,0 +1,17 @@ +BDEPEND=dev-lang/perl doc? ( app-text/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) app-alternatives/ninja >=dev-build/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst postrm prepare pretend setup test unpack +DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl ) +DESCRIPTION=Interconverts file formats used in molecular modeling +EAPI=8 +HOMEPAGE=https://openbabel.org/ https://github.com/openbabel/openbabel/ +INHERIT=cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils git-r3 +IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 +LICENSE=GPL-2 +PROPERTIES=live +RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl ) +REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) ) test? ( inchi json !minimal wxwidgets ) +RESTRICT=!test? ( test ) +SLOT=0/7.0.0 +SRC_URI=https://openbabel.org/docs/dev/_static/babel130.png -> openbabel.png https://openbabel.org/OBTitle.jpg -> openbabel.jpg +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed perl-functions 1863acf0982afafc67797e3ce7275b4c out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 wxwidgets 9a707a3f9f1ea7aa703b1e46552291e5 git-r3 875eb471682d3e1f18da124be97dcc81 +_md5_=1647cef4ecf923608c5e83b1c506d402 diff --git a/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1 b/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1 new file mode 100644 index 000000000000..70005f1943c1 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1 @@ -0,0 +1,12 @@ +BDEPEND=app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=Manipulate and process PDB files using tools such as Perl, awk, etc +EAPI=8 +HOMEPAGE=http://www.ks.uiuc.edu/Development/MDTools/pdbcat/ +INHERIT=cmake +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=free-noncomm +SLOT=0 +SRC_URI=http://www.ks.uiuc.edu/Development/MDTools/pdbcat/files/pdbcat-1.3.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 +_md5_=468efdc0276a4b9606711e3ba7fc6d8f diff --git a/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504 b/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504 new file mode 100644 index 000000000000..fb9e7d8b89c0 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504 @@ -0,0 +1,10 @@ +DEFINED_PHASES=install +DESCRIPTION=Convert atom names for amino acids/nucleic acid bases between PDB and CNS format +EAPI=7 +HOMEPAGE=http://www.mybiosoftware.com/3d-molecular-model/314/ +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=BSD +RDEPEND=dev-lang/perl +SLOT=0 +SRC_URI=https://dev.gentoo.org/~jlec/distfiles/pdbcns.2.0.010504.perl.tgz +_md5_=9669f43dda29a05bc25c0005528fd5db diff --git a/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1 b/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1 new file mode 100644 index 000000000000..9072d27f9d60 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1 @@ -0,0 +1,15 @@ +BDEPEND=app-alternatives/ninja >=dev-build/cmake-3.20.5 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=virtual/fortran +DESCRIPTION=Calculate Tirion's model from pdb structures +EAPI=8 +HOMEPAGE=http://ecole.modelisation.free.fr/modes.html +INHERIT=cmake fortran-2 +IUSE=examples +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=CeCILL-2 +RDEPEND=virtual/fortran +SLOT=0 +SRC_URI=http://ecole.modelisation.free.fr/enm2011.tar.gz -> pdbmat-3.89.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 fortran-2 54fcb693257134adae26819685891ecc +_md5_=d9c289801412f2ea4102c59abe9d1df7 diff --git a/metadata/md5-cache/sci-chemistry/probe-2.13.110909 b/metadata/md5-cache/sci-chemistry/probe-2.13.110909 new file mode 100644 index 000000000000..bd5cd042385f --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/probe-2.13.110909 @@ -0,0 +1,12 @@ +BDEPEND=app-arch/unzip +DEFINED_PHASES=configure install +DESCRIPTION=Evaluates atomic packing within or between molecules +EAPI=7 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/probe.php +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~ppc ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/probe/probe.2.13.110909.src.zip +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=20d4004785d7f5c28f6c68221735d7bc diff --git a/metadata/md5-cache/sci-chemistry/propka-3.4.0 b/metadata/md5-cache/sci-chemistry/propka-3.4.0 new file mode 100644 index 000000000000..961550cf5fbe --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/propka-3.4.0 @@ -0,0 +1,16 @@ +BDEPEND=test? ( dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=pKa-value prediction of ionizable groups in protein and protein-ligand complexes +EAPI=8 +HOMEPAGE=https://github.com/jensengroup/propka +INHERIT=distutils-r1 +IUSE=test python_targets_python3_10 python_targets_python3_11 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=LGPL-2.1 +RDEPEND=dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/jensengroup/propka/archive/refs/tags/v3.4.0.tar.gz -> propka-3.4.0.gh.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=df9c2734ddc4d3199b2a42247a6a9496 diff --git a/metadata/md5-cache/sci-chemistry/propka-3.5.1 b/metadata/md5-cache/sci-chemistry/propka-3.5.1 new file mode 100644 index 000000000000..f6af1b7885d5 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/propka-3.5.1 @@ -0,0 +1,16 @@ +BDEPEND=test? ( dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] +DEFINED_PHASES=compile configure install prepare test +DESCRIPTION=pKa-value prediction of ionizable groups in protein and protein-ligand complexes +EAPI=8 +HOMEPAGE=https://github.com/jensengroup/propka +INHERIT=distutils-r1 +IUSE=test python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=LGPL-2.1 +RDEPEND=dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/jensengroup/propka/archive/refs/tags/v3.5.1.tar.gz -> propka-3.5.1.gh.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=5449bec7e912fc71489169699c090921 diff --git a/metadata/md5-cache/sci-chemistry/psi-3.4.0-r3 b/metadata/md5-cache/sci-chemistry/psi-3.4.0-r3 new file mode 100644 index 000000000000..2982f4432354 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/psi-3.4.0-r3 @@ -0,0 +1,16 @@ +BDEPEND=dev-util/byacc virtual/pkgconfig test? ( dev-lang/perl ) >=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=!sci-visualization/extrema virtual/blas virtual/lapack >=sci-libs/libint-1.1.4:1 virtual/fortran +DESCRIPTION=Suite for ab initio quantum chemistry computing various molecular properties +EAPI=8 +HOMEPAGE=http://www.psicode.org/ +INHERIT=autotools fortran-2 toolchain-funcs +IUSE=test +KEYWORDS=amd64 ~x86 +LICENSE=GPL-2 +RDEPEND=!sci-visualization/extrema virtual/blas virtual/lapack >=sci-libs/libint-1.1.4:1 virtual/fortran +RESTRICT=test +SLOT=0 +SRC_URI=https://downloads.sourceforge.net/psicode/psi-3.4.0.tar.gz +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe fortran-2 54fcb693257134adae26819685891ecc +_md5_=79b3c87ae09f9ede18d76439399f2e4f diff --git a/metadata/md5-cache/sci-chemistry/pymol-3.0.0 b/metadata/md5-cache/sci-chemistry/pymol-3.0.0 new file mode 100644 index 000000000000..1a88686e3be2 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pymol-3.0.0 @@ -0,0 +1,17 @@ +BDEPEND=python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test +DEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sys-libs/zlib media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= netcdf? ( sci-libs/netcdf:0= ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +DESCRIPTION=A Python-extensible molecular graphics system +EAPI=8 +HOMEPAGE=https://www.pymol.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop flag-o-matic xdg distutils-r1 +IUSE=+netcdf web python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 debug +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=BitstreamVera BSD freedist HPND OFL-1.0 public-domain UoI-NCSA +RDEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sys-libs/zlib media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= netcdf? ( sci-libs/netcdf:0= ) media-video/mpeg-tools dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sci-chemistry/chemical-mime-data python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) +SLOT=0 +SRC_URI=https://dev.gentoo.org/~pacho/pymol/pymol-1.8.4.0.png.xz https://github.com/schrodinger/pymol-open-source/archive/v3.0.0.tar.gz -> pymol-3.0.0.tar.gz +_eclasses_=desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe xdg-utils 42869b3c8d86a70ef3cf75165a395e09 xdg 3ef49a87c52c8b77c476351195dfe575 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=580349587a070ed47c3165781cccd2fe diff --git a/metadata/md5-cache/sci-chemistry/pymol-3.0.0-r1 b/metadata/md5-cache/sci-chemistry/pymol-3.0.0-r1 new file mode 100644 index 000000000000..9fe0dd906668 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/pymol-3.0.0-r1 @@ -0,0 +1,18 @@ +BDEPEND=test? ( >=dev-cpp/catch-2:0 ) test? ( dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sys-libs/zlib media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= netcdf? ( sci-libs/netcdf:0= ) media-video/mpeg-tools dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sci-chemistry/chemical-mime-data >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] +DEFINED_PHASES=compile configure install postinst postrm preinst prepare test +DEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sys-libs/zlib media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= netcdf? ( sci-libs/netcdf:0= ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +DESCRIPTION=A Python-extensible molecular graphics system +EAPI=8 +HOMEPAGE=https://www.pymol.org/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=desktop flag-o-matic xdg distutils-r1 +IUSE=+netcdf web test python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 debug +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos +LICENSE=BitstreamVera BSD freedist HPND OFL-1.0 public-domain UoI-NCSA +RDEPEND=dev-cpp/msgpack-cxx dev-libs/mmtf-cpp dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sys-libs/zlib media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= netcdf? ( sci-libs/netcdf:0= ) media-video/mpeg-tools dev-python/pyopengl[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/PyQt5[opengl,python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] dev-python/pmw[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] sci-chemistry/chemical-mime-data python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) +REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) +RESTRICT=test +SLOT=0 +SRC_URI=https://github.com/schrodinger/pymol-open-source/archive/v3.0.0.tar.gz -> pymol-3.0.0.tar.gz +_eclasses_=desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe xdg-utils 42869b3c8d86a70ef3cf75165a395e09 xdg 3ef49a87c52c8b77c476351195dfe575 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-r1 2def7a4ce233dfa344f613025c619a23 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 +_md5_=5792b1bd3a090869b05d4cf34420c72c diff --git a/metadata/md5-cache/sci-chemistry/raster3d-3.0.6-r1 b/metadata/md5-cache/sci-chemistry/raster3d-3.0.6-r1 new file mode 100644 index 000000000000..281d83f7efc7 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/raster3d-3.0.6-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/fortran +DEFINED_PHASES=compile install postinst prepare setup +DEPEND=gd? ( media-libs/gd[jpeg,png] ) tiff? ( media-libs/tiff:= ) virtual/fortran +DESCRIPTION=Generation high quality raster images of proteins or other molecules +EAPI=7 +HOMEPAGE=http://www.bmsc.washington.edu/raster3d/raster3d.html +INHERIT=fortran-2 flag-o-matic prefix toolchain-funcs +IUSE=gd tiff +KEYWORDS=~amd64 ~ppc ~x86 ~amd64-linux ~x86-linux +LICENSE=Artistic-2 +RDEPEND=gd? ( media-libs/gd[jpeg,png] ) tiff? ( media-libs/tiff:= ) virtual/fortran +SLOT=0 +SRC_URI=http://www.bmsc.washington.edu/raster3d/Raster3D_3.0-6.tar.gz -> Raster3D_3.0-6.tar +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 fortran-2 54fcb693257134adae26819685891ecc flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe prefix c3c4c93ebda319c0fa7ed6f942ba1010 +_md5_=c88cc114475433720a159ba8343b0b8f diff --git a/metadata/md5-cache/sci-chemistry/suitename-0.3.070628 b/metadata/md5-cache/sci-chemistry/suitename-0.3.070628 new file mode 100644 index 000000000000..f7d3bbbf1369 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/suitename-0.3.070628 @@ -0,0 +1,11 @@ +DEFINED_PHASES=compile configure install +DESCRIPTION=The ROC RNA Ontology nomenclature and conformer-list development +EAPI=7 +HOMEPAGE=http://kinemage.biochem.duke.edu/software/suitename.php +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=richardson +SLOT=0 +SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/suitename/suitename.0.3.070628.src.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=33cf8423353d46b4e660655c6d0743c1 diff --git a/metadata/md5-cache/sci-chemistry/surf-1.0 b/metadata/md5-cache/sci-chemistry/surf-1.0 new file mode 100644 index 000000000000..dc9a4452f642 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/surf-1.0 @@ -0,0 +1,12 @@ +DEFINED_PHASES=configure install +DESCRIPTION=Solvent accesible Surface calculator +EAPI=7 +HOMEPAGE=http://www.ks.uiuc.edu/ +INHERIT=toolchain-funcs +KEYWORDS=amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=SURF +RDEPEND=!www-client/surf +SLOT=0 +SRC_URI=http://www.ks.uiuc.edu/Research/vmd/extsrcs/surf.tar.Z -> surf-1.0.tar.Z +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=11ef3a5d77f012e8aec756eb7f11be56 diff --git a/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1 b/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1 new file mode 100644 index 000000000000..371fe3d7b3c2 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1 @@ -0,0 +1,15 @@ +BDEPEND=virtual/pkgconfig +DEFINED_PHASES=compile install prepare +DEPEND=sci-libs/gsl:= || ( sci-biology/clustalw:2 sci-biology/kalign sci-biology/mafft sci-biology/muscle sci-biology/probcons sci-biology/t-coffee ) +DESCRIPTION=Maximum likelihood superpositioning and analysis of macromolecular structures +EAPI=8 +HOMEPAGE=http://www.theseus3d.org/ +INHERIT=toolchain-funcs +IUSE=examples +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-3 +RDEPEND=sci-libs/gsl:= || ( sci-biology/clustalw:2 sci-biology/kalign sci-biology/mafft sci-biology/muscle sci-biology/probcons sci-biology/t-coffee ) +SLOT=0 +SRC_URI=http://www.theseus3d.org/src/theseus_3.3.0.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=73500632580c5b555fb757d3fbbc6005 diff --git a/metadata/md5-cache/sci-chemistry/threeV-1.2-r2 b/metadata/md5-cache/sci-chemistry/threeV-1.2-r2 new file mode 100644 index 000000000000..c5ae0de9bc28 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/threeV-1.2-r2 @@ -0,0 +1,12 @@ +DEFINED_PHASES=prepare +DESCRIPTION=3V: Voss Volume Voxelator +EAPI=8 +HOMEPAGE=http://geometry.molmovdb.org/3v/ +INHERIT=toolchain-funcs +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=GPL-2 +PDEPEND=sci-chemistry/msms-bin +SLOT=0 +SRC_URI=http://geometry.molmovdb.org/3v/3v-1.2.tgz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 +_md5_=9b48892b9b97ad2b9cf5f7fa52c9adf5 diff --git a/metadata/md5-cache/sci-chemistry/tinker-8.2.1-r1 b/metadata/md5-cache/sci-chemistry/tinker-8.2.1-r1 new file mode 100644 index 000000000000..e0b8f550c4e0 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/tinker-8.2.1-r1 @@ -0,0 +1,16 @@ +BDEPEND=virtual/pkgconfig virtual/fortran +DEFINED_PHASES=compile install preinst prepare pretend setup test +DEPEND=>=sci-libs/fftw-3.2.2-r1[fortran,threads] dev-libs/maloc !sys-apps/bar !dev-util/diffuse >=virtual/jdk-1.8:* virtual/fortran >=dev-java/java-config-2.2.0-r3 +DESCRIPTION=Molecular modeling package that includes force fields, such as AMBER and CHARMM +EAPI=8 +HOMEPAGE=https://dasher.wustl.edu/tinker/ +INHERIT=flag-o-matic fortran-2 java-pkg-2 toolchain-funcs +IUSE=examples +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=Tinker +RDEPEND=>=sci-libs/fftw-3.2.2-r1[fortran,threads] dev-libs/maloc !sys-apps/bar !dev-util/diffuse >=virtual/jre-1.8:* virtual/fortran >=dev-java/java-config-2.2.0-r3 +RESTRICT=mirror +SLOT=0 +SRC_URI=https://dasher.wustl.edu/tinker/downloads/tinker-8.2.1.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe fortran-2 54fcb693257134adae26819685891ecc java-utils-2 df5a29aeeb243804a2f5ef024c8467a9 java-pkg-2 6e6478d8b78f18251c008bad32994df9 +_md5_=8ba346ed5dc6eb90c98f78c539dab295 diff --git a/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1 b/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1 new file mode 100644 index 000000000000..32269c941a12 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1 @@ -0,0 +1,15 @@ +BDEPEND=app-alternatives/ninja >=dev-build/cmake-3.20.5 virtual/fortran +DEFINED_PHASES=compile configure install prepare setup test +DEPEND=virtual/fortran +DESCRIPTION=Quick & Accurate Structural Alignment +EAPI=8 +HOMEPAGE=https://zhanggroup.org/TM-align/ +INHERIT=cmake flag-o-matic fortran-2 +IUSE=custom-cflags +KEYWORDS=amd64 ~ppc ppc64 ~x86 ~amd64-linux ~x86-linux +LICENSE=tm-align +RDEPEND=virtual/fortran +SLOT=0 +SRC_URI=http://zhanglab.ccmb.med.umich.edu/TM-align/TMtools20150914.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 fortran-2 54fcb693257134adae26819685891ecc +_md5_=cfa1e63224fea8203e5337a0c285b503 diff --git a/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 new file mode 100644 index 000000000000..36f03ae4bfa1 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 @@ -0,0 +1,18 @@ +BDEPEND=virtual/pkgconfig dev-lang/swig +DEFINED_PHASES=compile configure install nofetch postinst postrm preinst prepare setup +DEPEND=python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/numpy[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/numpy[python_targets_python3_12(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) +DESCRIPTION=Visual Molecular Dynamics +EAPI=8 +HOMEPAGE=http://www.ks.uiuc.edu/Research/vmd/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=cuda desktop prefix python-single-r1 toolchain-funcs xdg +IUSE=cuda gromacs msms povray sqlite tachyon xinerama python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=vmd +RDEPEND=python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/numpy[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/numpy[python_targets_python3_12(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) sci-biology/stride sci-chemistry/chemical-mime-data sci-chemistry/surf x11-misc/xdg-utils x11-terms/xterm msms? ( sci-chemistry/msms-bin ) povray? ( media-gfx/povray ) +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=fetch +SLOT=0 +SRC_URI=vmd-1.9.4a57.src.tar.gz fetch+https://dev.gentoo.org/~pacho/vmd/vmd-1.9.4_alpha57-gentoo-patches.tar.xz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe cuda 283d0f298f6c196c755a0f8d50daca85 desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed prefix c3c4c93ebda319c0fa7ed6f942ba1010 multiprocessing 1e32df7deee68372153dca65f4a7c21f python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 xdg 3ef49a87c52c8b77c476351195dfe575 +_md5_=1df5bb32cce16a794d8a24f52093ec16 diff --git a/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57-r1 b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57-r1 new file mode 100644 index 000000000000..5db2a1891ed7 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57-r1 @@ -0,0 +1,18 @@ +BDEPEND=virtual/pkgconfig dev-lang/swig +DEFINED_PHASES=compile configure install nofetch postinst postrm preinst prepare setup +DEPEND=python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) python_single_target_python3_10? ( >=dev-python/numpy-2[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/numpy-2[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/numpy-2[python_targets_python3_12(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) +DESCRIPTION=Visual Molecular Dynamics +EAPI=8 +HOMEPAGE=http://www.ks.uiuc.edu/Research/vmd/ +IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info +INHERIT=cuda desktop prefix python-single-r1 toolchain-funcs xdg +IUSE=cuda gromacs msms povray sqlite tachyon xinerama python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux +LICENSE=vmd +RDEPEND=python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) python_single_target_python3_10? ( >=dev-python/numpy-2[python_targets_python3_10(-)] ) python_single_target_python3_11? ( >=dev-python/numpy-2[python_targets_python3_11(-)] ) python_single_target_python3_12? ( >=dev-python/numpy-2[python_targets_python3_12(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) sci-biology/stride sci-chemistry/chemical-mime-data sci-chemistry/surf x11-misc/xdg-utils x11-terms/xterm msms? ( sci-chemistry/msms-bin ) povray? ( media-gfx/povray ) +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=fetch +SLOT=0 +SRC_URI=vmd-1.9.4a57.src.tar.gz fetch+https://dev.gentoo.org/~pacho/vmd/vmd-1.9.4_alpha57-gentoo-patches.tar.xz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe cuda 283d0f298f6c196c755a0f8d50daca85 desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed prefix c3c4c93ebda319c0fa7ed6f942ba1010 multiprocessing 1e32df7deee68372153dca65f4a7c21f python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 xdg 3ef49a87c52c8b77c476351195dfe575 +_md5_=25a1afc32c9b1dafe048c3b9cdb71b86 diff --git a/metadata/md5-cache/sci-chemistry/votca-2022.1-r1 b/metadata/md5-cache/sci-chemistry/votca-2022.1-r1 new file mode 100644 index 000000000000..e3ba5cf0464a --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/votca-2022.1-r1 @@ -0,0 +1,17 @@ +BDEPEND=virtual/pkgconfig app-alternatives/ninja >=dev-build/cmake-3.20.5 +DEFINED_PHASES=compile configure install postinst prepare setup test +DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5:=[cxx] sci-libs/libxc sci-libs/libint:2 +DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications +EAPI=8 +HOMEPAGE=https://www.votca.org/ +INHERIT=bash-completion-r1 cmake python-single-r1 +IUSE=+gromacs test python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +KEYWORDS=amd64 ~x86 ~amd64-linux +LICENSE=Apache-2.0 +RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5:=[cxx] sci-libs/libxc sci-libs/libint:2 +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0 +SRC_URI=https://github.com/votca/votca/archive/v2022.1.tar.gz -> votca-2022.1.tar.gz +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 +_md5_=ebbc3bd309f67bb7d6b8e7fb8f428a32 diff --git a/metadata/md5-cache/sci-chemistry/votca-9999 b/metadata/md5-cache/sci-chemistry/votca-9999 new file mode 100644 index 000000000000..25178ff4d1cb --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/votca-9999 @@ -0,0 +1,16 @@ +BDEPEND=virtual/pkgconfig app-alternatives/ninja >=dev-build/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl] +DEFINED_PHASES=compile configure install postinst prepare setup test unpack +DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5:=[cxx] sci-libs/libxc sci-libs/libint:2 +DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications +EAPI=8 +HOMEPAGE=https://www.votca.org/ +INHERIT=bash-completion-r1 cmake python-single-r1 git-r3 +IUSE=+gromacs test python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 +LICENSE=Apache-2.0 +PROPERTIES=live +RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5:=[cxx] sci-libs/libxc sci-libs/libint:2 +REQUIRED_USE=^^ ( python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 ) +RESTRICT=!test? ( test ) +SLOT=0 +_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 git-r3 875eb471682d3e1f18da124be97dcc81 +_md5_=ebbc3bd309f67bb7d6b8e7fb8f428a32 diff --git a/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.7.2 b/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.7.2 new file mode 100644 index 000000000000..04cbec4257e0 --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.7.2 @@ -0,0 +1,14 @@ +BDEPEND=virtual/pkgconfig >=app-portage/elt-patches-20240116 sys-devel/gnuconfig || ( >=dev-build/automake-1.17-r1:1.17 >=dev-build/automake-1.16.5:1.16 ) || ( >=dev-build/autoconf-2.72-r1:2.72 >=dev-build/autoconf-2.71-r6:2.71 ) >=dev-build/libtool-2.4.7-r3 +DEFINED_PHASES=configure install prepare +DEPEND=media-libs/glew:0= media-libs/mesa[X(+)] x11-libs/wxGTK:3.2-gtk3[X,opengl] +DESCRIPTION=Chemical 3D graphics program with GAMESS input builder +EAPI=8 +HOMEPAGE=http://brettbode.github.io/wxmacmolplt/ +INHERIT=autotools desktop toolchain-funcs wxwidgets +KEYWORDS=~amd64 ~x86 +LICENSE=GPL-2 +RDEPEND=media-libs/glew:0= media-libs/mesa[X(+)] x11-libs/wxGTK:3.2-gtk3[X,opengl] +SLOT=0 +SRC_URI=https://github.com/brettbode/wxmacmolplt/archive/refs/tags/v7.7.2.tar.gz -> wxmacmolplt-7.7.2.tar.gz +_eclasses_=gnuconfig ddeb9f8caff1b5f71a09c75b7534df79 toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 libtool 6b28392a775f807c8be5fc7ec9a605b9 autotools 7d91cc798a8afd8f4e0c6e9587296ebe desktop 3a72ffe0d8e1dd73af3a1c8c15a59fed flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe wxwidgets 9a707a3f9f1ea7aa703b1e46552291e5 +_md5_=6bec686cac44bb650966071777126e7b diff --git a/metadata/md5-cache/sci-chemistry/xds-bin-20240831 b/metadata/md5-cache/sci-chemistry/xds-bin-20240831 new file mode 100644 index 000000000000..7743d4b4bc5b --- /dev/null +++ b/metadata/md5-cache/sci-chemistry/xds-bin-20240831 @@ -0,0 +1,11 @@ +DEFINED_PHASES=install nofetch postinst unpack +DESCRIPTION=Software for processing single-crystal X-ray monochromatic diffraction data +EAPI=8 +HOMEPAGE=https://xds.mr.mpg.de +IUSE=smp +KEYWORDS=-* ~amd64 +LICENSE=free-noncomm +RESTRICT=fetch +SLOT=0 +SRC_URI=https://xds.mr.mpg.de/XDS-INTEL64_Linux_x86_64.tar.gz -> XDS-INTEL64_Linux_x86_64-20240831.tar.gz https://xds.mr.mpg.de/XDS_html_doc.tar.gz -> XDS_html_doc-20240831.tar.gz +_md5_=2bb6d85741050bcb06402fe335668ee2 |