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path: root/sci-chemistry
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* sci-chemistry/MDAnalysis: Remove ~x86 because of broken depsMichał Górny2023-05-201-1/+1
* sci-chemistry/MDAnalysis: Remove oldMichał Górny2023-05-202-40/+0
* sci-chemistry/mdtraj: BDEPEND on cythonPacho Ramos2023-05-061-0/+3
* sci-chemistry/votca: enable py3.11Pacho Ramos2023-05-061-1/+1
* sci-chemistry/mdtraj: enable py3.11Pacho Ramos2023-05-052-1/+21
* sci-chemistry/GromacsWrapper: enable py3.11Pacho Ramos2023-05-041-1/+1
* sci-chemistry/vmd: flag-o_matic.eclass is not usedPacho Ramos2023-05-021-1/+1
* sci-chemistry/vmd: enable py3.11Pacho Ramos2023-05-021-1/+1
* sci-chemistry/MDAnalysis: add 2.4.3Pacho Ramos2023-05-022-0/+40
* sci-chemistry/pymol: enable py3.11Pacho Ramos2023-05-021-1/+1
* sci-chemistry/nmrglue: drop 0.7Sam James2023-05-012-26/+0
* sci-chemistry/mdtraj: add pypi upstream metadataSam James2023-05-011-0/+1
* sci-chemistry/mdtraj: drop 1.9.4Sam James2023-05-012-43/+0
* sci-chemistry/chemex: drop 2022.3.0, 2022.3.1, 2022.3.3Pacho Ramos2023-04-284-129/+0
* sci-chemistry/chemex: add 2022.3.5Pacho Ramos2023-04-282-0/+43
* sci-chemistry/gromacs: Fix build with cuda-12Alexey Shvetsov2023-04-252-1/+343
* sci-chemistry/gromacs: add 2023.1Alexey Shvetsov2023-04-252-0/+334
* sci-chemistry/prekin: treecleanDavid Seifert2023-04-216-157/+0
* sci-chemistry/chemex: add 2022.3.4Pacho Ramos2023-04-202-0/+43
* sci-chemistry/chemex: add 2022.3.3Pacho Ramos2023-04-192-0/+43
* sci-chemistry/dssp: drop 4.2.0Pacho Ramos2023-04-182-32/+0
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 arm, #904470Sam James2023-04-171-1/+1
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 x86, #904470Sam James2023-04-171-1/+1
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 amd64, #904470Sam James2023-04-171-1/+1
* sci-chemistry/chemical-mime-data: Stabilize 0.1.95_pre20171122 arm64, #904470Jakov Smolić2023-04-171-1/+1
* sci-chemistry/chemex: drop 2022.2.0Pacho Ramos2023-04-172-43/+0
* sci-chemistry/chemex: add 2022.3.1Pacho Ramos2023-04-172-0/+43
* Rename dev-python/{jupyter_client → jupyter-client}Michał Górny2023-04-142-2/+2
* sci-chemistry/chemical-mime-data: Add forgotten patchPacho Ramos2023-03-211-0/+47
* sci-chemistry/chemical-mime-data: add github upstream metadataPacho Ramos2023-03-201-7/+8
* sci-chemistry/chemical-mime-data: add 0.1.95_pre20171122Pacho Ramos2023-03-202-0/+52
* sci-chemistry/MDAnalysis: Use pypi.eclassMichał Górny2023-03-171-2/+2
* sci-chemistry/mdtraj: Use pypi.eclassMichał Górny2023-03-161-2/+1
* */*: Reassign junghans's packagesMichał Górny2023-03-041-4/+0
* sci-chemistry/dssp: drop 4.0.4Pacho Ramos2023-02-262-32/+0
* sci-chemistry/dssp: add 4.2.2.1Pacho Ramos2023-02-262-0/+32
* sci-chemistry/chemex: drop 2022.0.1-r1, 2022.1.0Pacho Ramos2023-02-263-86/+0
* sci-chemistry/chemex: add 2022.3.0Pacho Ramos2023-02-262-0/+43
* sci-chemistry/nmrglue: enable py3.11Andrew Ammerlaan2023-02-241-2/+2
* sci-chemistry/openbabel: enable py3.11Andrew Ammerlaan2023-02-233-4/+5
* sci-chemistry/autodock: simplify stubbed out test/py2 cruftSam James2023-02-171-23/+15
* sci-chemistry/gromacs: add 2023, drop 2023_rc1Alexey Shvetsov2023-02-142-3/+3
* sci-chemistry/gromacs: add 2022.5Alexey Shvetsov2023-02-142-0/+336
* Rename dev-python/{sphinx_rtd_theme → sphinx-rtd-theme}Michał Górny2023-02-141-1/+1
* sci-chemistry/pymol: support msgpack-5Marek Szuba2023-02-072-100/+1
* sci-chemistry/pymol: account for dev-libs/msgpack without IUSE=cxxMarek Szuba2023-02-052-2/+2
* sci-chemistry/gromacs: Revert changes related to wcharAlexey Shvetsov2023-02-025-5/+5
* sci-chemistry/gromacs: add 2021.7Alexey Shvetsov2023-02-022-0/+355
* sci-chemistry/gromacs: drop 2021.9999Andreas Sturmlechner2023-02-011-350/+0
* sci-chemistry/gromacs: drop versionsAlexey Shvetsov2023-01-306-1646/+0