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* sci-chemistry/openbabel: Stabilize 2.4.1-r2 x86, #722860Sam James2021-03-281-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-xtp: x86 stable wrt bug #773175Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/votca-csgapps: x86 stable wrt bug #773175Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/votca-csg: x86 stable wrt bug #773175Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/openbabel: amd64 stable wrt bug #722860Agostino Sarubbo2021-03-281-1/+1
| | | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/numbat: port to EAPI 7Sam James2021-03-281-19/+23
| | | | | | | | | | | * Port to EAPI 7 * Drop autotools-utils.eclass Still doesn't seem to build with newer gsl(?) but this unblocks autotools-utils removal anyway. Bug: https://bugs.gentoo.org/583038 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/openbabel: Fix gcc10 build and use wxGTK:gtk3.0Pacho Ramos2021-03-282-0/+163
| | | | | | | Thanks-to: Michelangelo Scopelliti Bug: https://bugs.gentoo.org/722860 Package-Manager: Portage-3.0.17, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/votca-xtp: Stabilize 1.6.4 amd64, #773175Sam James2021-03-271-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csgapps: Stabilize 1.6.4 amd64, #773175Sam James2021-03-271-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csg: Stabilize 1.6.4 amd64, #773175Sam James2021-03-271-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csg: live ebuild updatesChristoph Junghans2021-03-191-1/+3
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-xtp: live ebuild updatesChristoph Junghans2021-03-191-2/+11
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* */*: Normalize metadata.xml filesMichał Górny2021-03-162-2/+1
| | | | | | | | | | | Normalize quoting, replace '>' with entities, replace unnecessary entities, remove trailing empty lines. Done via: find -name metadata.xml -exec xml ed -P -L -d //none {} + Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/votca-xtp: version bumpChristoph Junghans2021-03-142-0/+44
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: version bumpChristoph Junghans2021-03-143-5/+90
| | | | | Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/chemex: Support python 3.9, fix testsPacho Ramos2021-03-081-6/+4
| | | | | | | Closes: https://bugs.gentoo.org/738242 Thanks-to: Agostino Sarubbo Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/votca-xtp: Fix EAPI-7 bump, drop unused multilibAndreas Sturmlechner2021-02-282-30/+26
| | | | | | | | | | | CMAKE_MAKEFILE_GENERATOR=ninja is default in EAPI-7/cmake.eclass Use https Use double brackets Sort RDEPEND Use BDEPEND Package-Manager: Portage-3.0.16, Repoman-3.0.2 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca-csgapps: Drop CMAKE_MAKEFILE_GENERATOR=ninjaAndreas Sturmlechner2021-02-281-9/+7
| | | | | | | | | CMAKE_MAKEFILE_GENERATOR=ninja is default in EAPI-7/cmake.eclass Use https Use double brackets Package-Manager: Portage-3.0.16, Repoman-3.0.2 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca-csg: Fix EAPI-7 bump, drop unused multilibAndreas Sturmlechner2021-02-282-44/+44
| | | | | | | | | | | | CMAKE_MAKEFILE_GENERATOR=ninja is default in EAPI-7/cmake.eclass Use https Use double brackets Sort RDEPEND Use BDEPEND local mycmakeargs Package-Manager: Portage-3.0.16, Repoman-3.0.2 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/molden: workaround gcc 10 (fortran) failureSam James2021-02-191-1/+6
| | | | | | Closes: https://bugs.gentoo.org/724556 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-xtp: fix double KEYWORDSSam James2021-02-153-3/+0
| | | | | | | | | | Double KEYWORDS lines break tools like ekeyword and Nattka. As per PMS, blank/empty KEYWORDS is implied by not defining the variable. See: https://projects.gentoo.org/qa/policy-guide/ebuild-format.html#pg0105 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-ctp: fix double KEYWORDSSam James2021-02-151-1/+0
| | | | | | | | | | Double KEYWORDS lines break tools like ekeyword and Nattka. As per PMS, blank/empty KEYWORDS is implied by not defining the variable. See: https://projects.gentoo.org/qa/policy-guide/ebuild-format.html#pg0105 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csgapps: fix double KEYWORDSSam James2021-02-153-3/+0
| | | | | | | | | | Double KEYWORDS lines break tools like ekeyword and Nattka. As per PMS, blank/empty KEYWORDS is implied by not defining the variable. See: https://projects.gentoo.org/qa/policy-guide/ebuild-format.html#pg0105 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/votca-csg: fix double KEYWORDSSam James2021-02-154-4/+0
| | | | | | | | | | Double KEYWORDS lines break tools like ekeyword and Nattka. As per PMS, blank/empty KEYWORDS is implied by not defining the variable. See: https://projects.gentoo.org/qa/policy-guide/ebuild-format.html#pg0105 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/GromacsWrapper: fix double KEYWORDSSam James2021-02-151-2/+1
| | | | | | | | | | Double KEYWORDS lines break tools like ekeyword and Nattka. As per PMS, blank/empty KEYWORDS is implied by not defining the variable. See: https://projects.gentoo.org/qa/policy-guide/ebuild-format.html#pg0105 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Make repoman happyPacho Ramos2021-02-141-3/+3
| | | | | Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Many fixes from DebianPacho Ramos2021-02-142-0/+71
| | | | | Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/prekin: Port to EAPI 7Jakov Smolic2021-02-144-8/+39
| | | | | | Closes: https://bugs.gentoo.org/707310 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/vmd: Bump to 1.9.4_alpha51Pacho Ramos2021-02-122-0/+272
| | | | | | | | | Also stop pushing people to play with tar vs tar.gz file as most web browsers properly download tar.gz file at present time, bug #640440 Closes: https://bugs.gentoo.org/640440 Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Version bump to releaseAlexey Shvetsov2021-02-012-2/+2
| | | | | Package-Manager: Portage-3.0.14, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* */*: Remove obsolete values from PYTHON_COMPATMichał Górny2021-01-3116-16/+16
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/gmxapi: drop RDEPEND on sci-libs/scikitsAisha Tammy2021-01-241-2/+1
| | | | | | | Closes: https://bugs.gentoo.org/749306 Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Aisha Tammy <gentoo@aisha.cc> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/votca-csg: Remove oldJakov Smolic2021-01-188-715/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/votca-xtp: Remove oldJakov Smolic2021-01-189-480/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/votca-csgapps: Remove oldJakov Smolic2021-01-188-234/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/pymol: Remove oldJakov Smolic2021-01-181-115/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/votca-ctp: Remove oldJakov Smolic2021-01-182-73/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/openbabel: Remove oldJakov Smolic2021-01-181-94/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/avogadro2: Remove oldJakov Smolic2021-01-183-96/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/chemex: Remove oldJakov Smolic2021-01-183-59/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/MDAnalysis: Remove oldJakov Smolic2021-01-182-35/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/bodr: Remove oldJakov Smolic2021-01-182-27/+0
| | | | | Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/pymol: Ensure proper prepare phase is runPacho Ramos2021-01-151-2/+1
| | | | | | | | | and don't drop argparse Thanks-to: Soren Harward Closes: https://bugs.gentoo.org/757798 Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Fix netcdf handlingPacho Ramos2021-01-132-0/+151
| | | | | | | | | | Also fix upstream bug and use xdg.eclass to not need to redefine every pkg_ phase Closes: https://bugs.gentoo.org/757798 Thanks-to: Soren Harward Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2021-01-132-2/+2
| | | | | Package-Manager: Portage-3.0.12, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/votca-xtp: add v1.6.4Christoph Junghans2021-01-122-0/+46
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* >sci-chemistry/votca-csgapps-1.6: was merged into >sci-chemistry/votca-csg-1.6Christoph Junghans2021-01-121-33/+0
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: live ebuild updatesChristoph Junghans2021-01-121-6/+1
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csgapps: add v1.6.4Christoph Junghans2021-01-122-0/+34
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: add v1.6.4Christoph Junghans2021-01-122-0/+95
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>