summaryrefslogtreecommitdiff
Commit message (Collapse)AuthorAgeFilesLines
...
* 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>
* sci-chemistry/GromacsWrapper: enable py3.11Pacho Ramos2023-05-041-1/+1
| | | | | Closes: https://bugs.gentoo.org/897192 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/vmd: flag-o_matic.eclass is not usedPacho Ramos2023-05-021-1/+1
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/vmd: enable py3.11Pacho Ramos2023-05-021-1/+1
| | | | | Closes: https://bugs.gentoo.org/897204 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/MDAnalysis: add 2.4.3Pacho Ramos2023-05-022-0/+40
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: enable py3.11Pacho Ramos2023-05-021-1/+1
| | | | | Closes: https://bugs.gentoo.org/897202 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/nmrglue: drop 0.7Sam James2023-05-012-26/+0
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/mdtraj: add pypi upstream metadataSam James2023-05-011-0/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/mdtraj: drop 1.9.4Sam James2023-05-012-43/+0
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/chemex: drop 2022.3.0, 2022.3.1, 2022.3.3Pacho Ramos2023-04-284-129/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2022.3.5Pacho Ramos2023-04-282-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Fix build with cuda-12Alexey Shvetsov2023-04-252-1/+343
| | | | | | | Thanks to pacho@gentoo.org for patch Closes: https://bugs.gentoo.org/900204 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2023.1Alexey Shvetsov2023-04-252-0/+334
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/prekin: treecleanDavid Seifert2023-04-216-157/+0
| | | | | Closes: https://bugs.gentoo.org/862438 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/chemex: add 2022.3.4Pacho Ramos2023-04-202-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2022.3.3Pacho Ramos2023-04-192-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: drop 4.2.0Pacho Ramos2023-04-182-32/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 arm, #904470Sam James2023-04-171-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 x86, #904470Sam James2023-04-171-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 amd64, #904470Sam James2023-04-171-1/+1
| | | | Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 arm64, #904470Jakov Smolić2023-04-171-1/+1
| | | | Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
* sci-chemistry/chemex: drop 2022.2.0Pacho Ramos2023-04-172-43/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2022.3.1Pacho Ramos2023-04-172-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* Rename dev-python/{jupyter_client → jupyter-client}Michał Górny2023-04-142-2/+2
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/chemical-mime-data: Add forgotten patchPacho Ramos2023-03-211-0/+47
| | | | | Closes: https://bugs.gentoo.org/902497 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemical-mime-data: add github upstream metadataPacho Ramos2023-03-201-7/+8
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemical-mime-data: add 0.1.95_pre20171122Pacho Ramos2023-03-202-0/+52
| | | | | | Closes: https://bugs.gentoo.org/578628 Closes: https://bugs.gentoo.org/710906 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/MDAnalysis: Use pypi.eclassMichał Górny2023-03-171-2/+2
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/mdtraj: Use pypi.eclassMichał Górny2023-03-161-2/+1
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* */*: Reassign junghans's packagesMichał Górny2023-03-041-4/+0
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/dssp: drop 4.0.4Pacho Ramos2023-02-262-32/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>