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* sci-chemistry/vmd: fix SizeViolation issueJoonas Niilola2020-11-153-605/+3
| | | | | Closes: https://bugs.gentoo.org/748210 Signed-off-by: Joonas Niilola <juippis@gentoo.org>
* sci-chemistry/mopac7: disable static libsJakov Smolic2020-11-141-3/+7
| | | | | | | Closes: https://bugs.gentoo.org/727208 Package-Manager: Portage-3.0.4, Repoman-3.0.1 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2019.6 ALLARCHES, #733574Sam James2020-11-131-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2020.4 ALLARCHES, #754084Sam James2020-11-131-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: x86 stable (bug #754084)Thomas Deutschmann2020-11-121-1/+1
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
* sci-chemistry/gromacs: x86 stable (bug #733574)Thomas Deutschmann2020-11-121-1/+1
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
* sci-chemistry/gromacs: Update metadataAlexey Shvetsov2020-11-111-1/+1
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: New 2021_beta2Alexey Shvetsov2020-11-112-2/+2
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Remove old 2020.x releasesAlexey Shvetsov2020-11-114-1032/+0
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Update URI'sAlexey Shvetsov2020-11-1111-49/+57
| | | | | | | | http://gerrit.gromacs.org will be dropped upstream. Main repo is on gitlab now Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/votca-csg: fix 9999 buildChristoph Junghans2020-11-041-1/+1
| | | | | | Closes: https://bugs.gentoo.org/752420 Package-Manager: Portage-2.3.103, Repoman-2.3.23 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: fix buildChristoph Junghans2020-11-031-1/+1
| | | | | | Closes: https://bugs.gentoo.org/752420 Package-Manager: Portage-2.3.103, Repoman-2.3.23 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2020-10-274-20/+723
| | | | | Package-Manager: Portage-3.0.8, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/ortep3: Remove last-rited pkgMichał Górny2020-10-163-45/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/gromacs: added py39Alexey Shvetsov2020-10-146-16/+20
| | | | | Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/pymol: Added py39Alexey Shvetsov2020-10-141-1/+1
| | | | | Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/mdtraj: Works with py39Alexey Shvetsov2020-10-131-1/+1
| | | | | Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2020-10-102-0/+343
| | | | | Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/theseus: drop old EAPI=5Aaron Bauman2020-09-243-135/+0
| | | | Signed-off-by: Aaron Bauman <bman@gentoo.org>
* sci-chemistry/vmd: Apply fixes to pluginsPacho Ramos2020-09-242-0/+610
| | | | | | | | | Adapt patch to 1.9.4 Closes: https://bugs.gentoo.org/741978 Thanks-to: Hypoon Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/ParmEd: Remove last-rited pkgMichał Górny2020-09-214-99/+0
| | | | | Closes: https://bugs.gentoo.org/718474 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/freeon: Remove last-rited pkgMichał Górny2020-09-216-277/+0
| | | | | Closes: https://bugs.gentoo.org/718476 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/openbabel-python: Remove last-rited pkgMichał Górny2020-09-214-123/+0
| | | | | Closes: https://bugs.gentoo.org/718482 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/vmd: Remove oldMichał Górny2020-09-195-734/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/molequeue: Remove oldMichał Górny2020-09-192-218/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* Move {sci-libs → dev-python}/scipyMichał Górny2020-09-189-9/+9
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/vmd: Allow to apply user patches in pluginsPacho Ramos2020-09-171-1/+5
| | | | | | Bug: https://bugs.gentoo.org/show_bug.cgi?id=741978 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/raster3d: Remove old 3.0.2, 3.0.3David Seifert2020-09-163-214/+0
| | | | | | | | Closes: https://bugs.gentoo.org/722872 Closes: https://bugs.gentoo.org/740978 Closes: https://bugs.gentoo.org/741370 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/raster3d: Version bump to 3.0.6David Seifert2020-09-162-0/+108
| | | | | Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/probe: Port to EAPI 7David Seifert2020-09-161-13/+11
| | | | | | Closes: https://bugs.gentoo.org/742014 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/surf: Port to EAPI 7David Seifert2020-09-163-22/+232
| | | | | | | Closes: https://bugs.gentoo.org/731888 Closes: https://bugs.gentoo.org/742023 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/msms-bin: Port to EAPI 7David Seifert2020-09-161-16/+12
| | | | | | Closes: https://bugs.gentoo.org/742005 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/moldy: Port to EAPI 7David Seifert2020-09-161-14/+15
| | | | | | Closes: https://bugs.gentoo.org/742002 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/mars: Port to EAPI 7David Seifert2020-09-161-9/+9
| | | | | | Closes: https://bugs.gentoo.org/741999 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/ksdssp: Port to EAPI 7David Seifert2020-09-161-12/+13
| | | | | | Closes: https://bugs.gentoo.org/741996 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/clashlist: Port to EAPI 7David Seifert2020-09-161-4/+4
| | | | | | Closes: https://bugs.gentoo.org/741993 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/suitename: Port to EAPI 7David Seifert2020-09-163-13/+74
| | | | | | Closes: https://bugs.gentoo.org/742020 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/pdbcns: Port to EAPI 7David Seifert2020-09-161-8/+7
| | | | | | Closes: https://bugs.gentoo.org/742011 Package-Manager: Portage-3.0.7, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* */*: [QA] Remove redundant <longdescription/>sMichał Górny2020-09-142-6/+0
| | | | | | Signed-off-by: Michał Górny <mgorny@gentoo.org> Closes: https://github.com/gentoo/gentoo/pull/17540 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/vmd: Fix pkg_nofetch messagePacho Ramos2020-09-131-3/+3
| | | | | | Bug: https://bugs.gentoo.org/735462 Package-Manager: Portage-3.0.6, Repoman-3.0.1 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/molequeue: Switch to python3Pacho Ramos2020-09-121-0/+91
| | | | | | | | | | | | | | | | - Switch to python3, bug #735464 - python is not always needed, bug #710454 - Port to cmake.eclass - Drop unneeded patch that was breaking configure with tests. Restrict tests as they are broken anyway. - Update virtualx.eclass usage Bug: https://bugs.gentoo.org/735464 Closes: https://bugs.gentoo.org/741422 Closes: https://bugs.gentoo.org/710454 Thanks-to: Samuel Bauer Package-Manager: Portage-3.0.4, Repoman-3.0.1 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/vmd: Bump to 1.9.4_alpha43Pacho Ramos2020-09-094-0/+553
| | | | | | Bug: https://bugs.gentoo.org/735462 Package-Manager: Portage-3.0.4, Repoman-3.0.1 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Inherit optfeature.eclassDavid Seifert2020-09-071-2/+2
| | | | | Package-Manager: Portage-3.0.5, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/openbabel: Inherit optfeature.eclassDavid Seifert2020-09-072-2/+2
| | | | | Package-Manager: Portage-3.0.5, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/psi: Port to EAPI 7David Seifert2020-08-295-43/+60
| | | | | | Closes: https://bugs.gentoo.org/682820 Package-Manager: Portage-3.0.4, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/chemtool: Port to EAPI 7David Seifert2020-08-294-22/+70
| | | | | | | | | | * fix `-fno-common`/GCC 10 * fix broken check target Closes: https://bugs.gentoo.org/708234 Closes: https://bugs.gentoo.org/728954 Package-Manager: Portage-3.0.4, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/chemtool: Remove oldDavid Seifert2020-08-292-57/+0
| | | | | Package-Manager: Portage-3.0.4, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/votca-xtp: version bump to 1.6.2Christoph Junghans2020-08-223-1/+47
| | | | | Package-Manager: Portage-2.3.103, Repoman-2.3.23 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csgapps: version bump to 1.6.2Christoph Junghans2020-08-223-1/+35
| | | | | Package-Manager: Portage-2.3.103, Repoman-2.3.23 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: version bump to 1.6.2Christoph Junghans2020-08-223-3/+98
| | | | | Package-Manager: Portage-2.3.103, Repoman-2.3.23 Signed-off-by: Christoph Junghans <junghans@gentoo.org>