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* sci-chemistry/nmrglue: Remove old (py3.6)Michał Górny2021-01-013-69/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/mdtraj: Remove old (py3.6)Michał Górny2021-01-012-35/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* */*: Update copyright line for files touched in 2019 and 2020.Ulrich Müller2020-12-231-1/+1
| | | | Signed-off-by: Ulrich Müller <ulm@gentoo.org>
* sci-chemistry/openbabel: amd64 stable wrt bug #757912Agostino Sarubbo2020-12-181-1/+1
| | | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
* sci-chemistry/votca-xtp: version bump to v1.6.3Christoph Junghans2020-12-102-0/+46
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csgapps: version bump to v1.6.3Christoph Junghans2020-12-102-0/+34
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/votca-csg: version bump to v1.6.3Christoph Junghans2020-12-102-0/+95
| | | | | Package-Manager: Portage-3.0.9, Repoman-3.0.2 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
* sci-chemistry/vmd: Update fetch restriction messagePacho Ramos2020-12-062-2/+3
| | | | | Package-Manager: Portage-3.0.11, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2020-12-032-2/+2
| | | | | Package-Manager: Portage-3.0.11, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/modeller: fix varAlexey Shvetsov2020-12-021-1/+1
| | | | | Package-Manager: Portage-3.0.11, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/modeller: resurectionAlexey Shvetsov2020-12-023-0/+162
| | | | | Package-Manager: Portage-3.0.11, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/openbabel: x86 stable (bug #757912)Thomas Deutschmann2020-12-021-1/+1
| | | | | Package-Manager: Portage-3.0.10, Repoman-3.0.2 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
* sci-chemistry/cara-bin: drop USE=luaMarek Szuba2020-11-291-4/+2
| | | | | | | | | | | | | All this flag did was add a dependency on dev-lang/lua and the installed executable is not dynamically linked against any version of liblua, which is not surprising given the build instructions from https://github.com/rochus-keller/CARA (which admittedly date to CARA-1.9, whereas the version in Gentoo is 1.8 - but still) say this project used modified Lua5.1 sources. All in all, it doesn't seem this dependency has ever actually been needed. Bug: https://bugs.gentoo.org/752831 Signed-off-by: Marek Szuba <marecki@gentoo.org>
* sci-chemistry/pymol: Fix distutils warningAlexey Shvetsov2020-11-281-0/+1
| | | | | Package-Manager: Portage-3.0.10, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/elem: fix build with gcc-10Jakov Smolic2020-11-272-1/+25
| | | | | | | | Closes: https://github.com/gentoo/gentoo/pull/18431 Closes: https://bugs.gentoo.org/706938 Package-Manager: Portage-3.0.9, Repoman-3.0.1 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/pymol: Version bumpAlexey Shvetsov2020-11-272-1/+1
| | | | | | Closes: https://bugs.gentoo.org/701868 Package-Manager: Portage-3.0.10, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/pymol: add pmw as depAlexey Shvetsov2020-11-271-0/+1
| | | | | | Closes: https://bugs.gentoo.org/725480 Package-Manager: Portage-3.0.10, Repoman-3.0.2 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/mopac7: update MakefileJakov Smolic2020-11-211-5/+0
| | | | | | | | | | | | Static libs support was dropped in 6462d72580431c13b96063e7a6935e4f89b281f4. Update the Makefile to reflect changes. 'ar' is not being called anymore. Closes: https://bugs.gentoo.org/724400 Closes: https://github.com/gentoo/gentoo/pull/18319 Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/procheck: update HOMEPAGEJakov Smolic2020-11-211-3/+3
| | | | | | | Closes: https://bugs.gentoo.org/680404 Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
* 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>