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path: root/sci-chemistry
Commit message (Expand)AuthorAgeFilesLines
* sci-chemistry/votca: add subslot dep on sci-libs/hdf5Sam James2024-04-232-4/+4
* sci-chemistry/mdtraj: Remove last-rited pkgMichał Górny2024-04-134-78/+0
* sci-chemistry/openbabel: Stabilize 3.1.1_p20210225-r1 amd64, #929186Arthur Zamarin2024-04-111-1/+1
* sci-chemistry/nmrglue: Remove last-rited pkgMichał Górny2024-03-293-61/+0
* sci-chemistry/gromacs: drop 2018.8-r2, 2019.6-r3Andreas Sturmlechner2024-03-264-533/+0
* sci-chemistry/autodock_vina: add github upstream metadataAlexey Shvetsov2024-03-261-0/+3
* sci-chemistry/autodock_vina: add 1.2.5Alexey Shvetsov2024-03-263-0/+115
* sci-chemistry/votca: drop 2022Andreas Sturmlechner2024-03-242-81/+0
* Move {sci-libs → dev-python}/scikit-learnMichał Górny2024-03-101-2/+2
* sci-chemistry/autodock_vina: Fix build with recent boostAlexey Shvetsov2024-03-031-2/+2
* sci-chemistry/gromacs: add 2023.4, drop 2023.3Alexey Shvetsov2024-02-292-3/+3
* sci-chemistry/gromacs: drop 2022.9999Alexey Shvetsov2024-02-291-333/+0
* sci-chemistry/gromacs: drop 2021.6Alexey Shvetsov2024-02-292-355/+0
* sci-chemistry/gromacs: drop 2022.5-r1Alexey Shvetsov2024-02-292-336/+0
* sci-chemistry/gromacs: drop 2023.1-r1, 2023.2Alexey Shvetsov2024-02-293-676/+0
* sci-chemistry/gromacs: add 2024.1Alexey Shvetsov2024-02-292-0/+338
* sci-chemistry/gromacs: add 2024, drop 2024_rcAlexey Shvetsov2024-02-012-3/+3
* sci-chemistry/gromacs: add 2023.3Alexey Shvetsov2024-01-252-0/+338
* sci-chemistry/gromacs: destabilize for ~armMatoro Mahri2024-01-234-6/+6
* sci-chemistry/gromacs: add 2024_rc, drop 2024_betaAlexey Shvetsov2024-01-212-3/+3
* Move {app-doc → app-text}/doxygenMichał Górny2024-01-1220-39/+39
* sci-chemistry/mpqc: sys-devel/flex -> app-alternatives/lexSam James2024-01-081-2/+2
* profiles/use.desc: Make USE=cuda globalMichał Górny2023-12-261-1/+0
* sci-chemistry/gelemental: Stabilize 2.0.2 amd64, #920146Arthur Zamarin2023-12-161-1/+1
* sci-chemistry/cluster: Stabilize 1.3.081231-r2 amd64, #920145Arthur Zamarin2023-12-161-1/+1
* sci-chemistry/votca: Stabilize 2022.1 amd64, #920126Arthur Zamarin2023-12-161-1/+1
* sci-chemistry/gromacs: add 2024_beta, 2024.9999Alexey Shvetsov2023-11-253-0/+673
* sci-chemistry/wxmacmolplt: add github upstream metadataPacho Ramos2023-11-241-7/+10
* sci-chemistry/wxmacmolplt: add 7.7.2Pacho Ramos2023-11-242-0/+48
* sci-chemistry/openbabel: Works with wxGTK 3.2Pacho Ramos2023-11-242-1/+281
* sci-chemistry/chemtool: Use transfig from fig2devPacho Ramos2023-11-122-0/+56
* sci-chemistry/gromacs: enable py3.12Alexey Shvetsov2023-11-0110-10/+10
* sci-chemistry/gromacs: add quotes for ${HOME}Alexey Shvetsov2023-11-0110-20/+20
* sci-chemistry/gromacs: disable py3.9Alexey Shvetsov2023-11-0110-10/+10
* sci-chemistry/gromacs: Fix urlsAlexey Shvetsov2023-11-0112-32/+32
* sci-chemistry/easychem: revbump for clang-16 fixAndrew Ammerlaan2023-10-271-0/+0
* sci-chemistry/easychem: Fix build with clang 16Brahmajit Das2023-10-272-1/+15
* sci-chemistry/dssp: add 4.4.4.1Pacho Ramos2023-10-262-0/+55
* sci-chemistry/gromacs: Fix compilation with gcc-13Pacho Ramos2023-10-202-0/+13
* sci-chemistry/msms-bin: Fix download locationPacho Ramos2023-10-191-2/+2
* sci-chemistry/MDAnalysis: add 2.6.1, drop 2.4.3Alexey Shvetsov2023-10-142-1/+1
* Rename dev-python/{pytables → tables}Michał Górny2023-10-051-2/+2
* sci-chemistry/molequeue: fix VariableShadowedArthur Zamarin2023-09-191-7/+5
* sci-chemistry/tinker: update EAPI 6 -> 8Volkmar W. Pogatzki2023-09-172-14/+19
* sci-chemistry/chemex: drop 2022.3.4Pacho Ramos2023-09-172-43/+0
* sci-chemistry/chemex: add 2022.3.6Pacho Ramos2023-09-172-0/+44
* sci-chemistry/GromacsWrapper: drop 0.8.2Pacho Ramos2023-09-172-41/+0
* sci-chemistry/GromacsWrapper: add 0.8.5Pacho Ramos2023-09-172-0/+41
* sci-chemistry/autodock: update EAPI 7 -> 8, update HOMEPAGE, SRC_URIBrahmajit Das2023-09-142-0/+112
* sci-chemistry/cluster: Fix error: ISO C++17 does not allow register storage c...Brahmajit Das2023-09-112-0/+54