Get Gentoo!
gentoo.org sites
gentoo.org Wiki Bugs Forums Packages
Planet Archives Sources
Infra Status
summaryrefslogtreecommitdiff
path: root/sci-chemistry
Commit message (Collapse)AuthorAgeFilesLines
* 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>
* 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>