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* sci-chemistry/gelemental: remove unused patch(es)Michael Mair-Keimberger2023-08-141-18/+0
| | | | | | Signed-off-by: Michael Mair-Keimberger <mmk@levelnine.at> Closes: https://github.com/gentoo/gentoo/pull/32283 Signed-off-by: Conrad Kostecki <conikost@gentoo.org>
* sci-chemistry/mdtraj: depend on <cython-3Sam James2023-08-131-1/+2
| | | | | Bug: https://bugs.gentoo.org/911646 Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gelemental: drop 2.0.1Matthias Maier2023-07-302-49/+0
| | | | Signed-off-by: Matthias Maier <tamiko@gentoo.org>
* sci-chemistry/gelemental: add 2.0.2Matthias Maier2023-07-302-0/+48
| | | | Signed-off-by: Matthias Maier <tamiko@gentoo.org>
* sci-chemistry/dssp: drop 4.4.0Pacho Ramos2023-07-212-40/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: add 4.4.1Pacho Ramos2023-07-212-0/+55
| | | | | Closes: https://bugs.gentoo.org/910585 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Fix install on prefixPacho Ramos2023-07-201-1/+1
| | | | | | Thanks-to: hsk17 Bug: https://bugs.gentoo.org/910021 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: drop 4.2.2.1Pacho Ramos2023-07-202-32/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: add 4.4.0Pacho Ramos2023-07-202-0/+40
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Use PEP517 buildPacho Ramos2023-07-202-0/+123
| | | | | Closes: https://bugs.gentoo.org/910021 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: drop 2.5.0-r2Pacho Ramos2023-07-191-98/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Fix distutils-r1 usagePacho Ramos2023-07-191-7/+9
| | | | | | Thanks-to: Sam James Closes: https://bugs.gentoo.org/851588 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: add 2023.2Alexey Shvetsov2023-07-132-0/+338
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2022.6Alexey Shvetsov2023-07-132-0/+336
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2021.7-r1 amd64, #906679Sam James2023-07-101-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: drop 2022.4, 2023Pacho Ramos2023-07-093-674/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Needs to be rebuilt with cuda subslot changesPacho Ramos2023-07-099-9/+9
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/ParmEd: add github upstream metadataSam James2023-06-301-0/+3
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/ParmEd: drop blank DEPEND/RDEPENDSam James2023-06-301-4/+0
| | | | | | This makes it hard to grep for actual mistakes like DEPEND=DEPEND. Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: Fix docs build for pdf manualAlexey Shvetsov2023-06-294-0/+16
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/pymol: Drop dev-libs/msgpack[cxx(-)] to workaround portage bugPacho Ramos2023-06-241-0/+98
| | | | | Bug: https://bugs.gentoo.org/872227 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/GromacsWrapper: add 0.8.4Pacho Ramos2023-06-192-0/+41
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/molden: drop 5.5Andreas Sturmlechner2023-06-107-162/+0
| | | | | Closes: https://bugs.gentoo.org/867223 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/votca: destabilize for ~x86Arthur Zamarin2023-06-091-1/+1
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/tm-align: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/psi: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/procheck: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/probe: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/openbabel: destabilize for ~x86Arthur Zamarin2023-06-091-1/+1
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/mustang: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/mopac7: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/molmol: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/moldy: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/molden: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/gromacs: destabilize for ~x86Arthur Zamarin2023-06-094-4/+4
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/gperiodic: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/gelemental: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/elem: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/easychem: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/dssp: destabilize for ~x86Arthur Zamarin2023-06-092-4/+4
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/cluster: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/clashlist: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/autodock_vina: destabilize for ~x86Arthur Zamarin2023-06-091-2/+2
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/dssp: add 4.3.1Pacho Ramos2023-06-082-0/+40
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/MDAnalysis: enable py3.11Pacho Ramos2023-05-201-1/+1
| | | | | Closes: https://bugs.gentoo.org/897194 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/MDAnalysis: Remove ~x86 because of broken depsMichał Górny2023-05-201-1/+1
| | | | | Bug: https://bugs.gentoo.org/833832 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/MDAnalysis: Remove oldMichał Górny2023-05-202-40/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/mdtraj: BDEPEND on cythonPacho Ramos2023-05-061-0/+3
| | | | | Closes: https://bugs.gentoo.org/905782 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/votca: enable py3.11Pacho Ramos2023-05-061-1/+1
| | | | | Closes: https://bugs.gentoo.org/897206 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/mdtraj: enable py3.11Pacho Ramos2023-05-052-1/+21
| | | | | Closes: https://bugs.gentoo.org/897198 Signed-off-by: Pacho Ramos <pacho@gentoo.org>