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* 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>
* sci-chemistry/dssp: add 4.2.2.1Pacho Ramos2023-02-262-0/+32
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: drop 2022.0.1-r1, 2022.1.0Pacho Ramos2023-02-263-86/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2022.3.0Pacho Ramos2023-02-262-0/+43
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/nmrglue: enable py3.11Andrew Ammerlaan2023-02-241-2/+2
| | | | Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/openbabel: enable py3.11Andrew Ammerlaan2023-02-233-4/+5
| | | | Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/autodock: simplify stubbed out test/py2 cruftSam James2023-02-171-23/+15
| | | | | | | Leave the non-trivial bit but the rest is obvious and could be restored easily. Signed-off-by: Sam James <sam@gentoo.org>
* sci-chemistry/gromacs: add 2023, drop 2023_rc1Alexey Shvetsov2023-02-142-3/+3
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2022.5Alexey Shvetsov2023-02-142-0/+336
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* Rename dev-python/{sphinx_rtd_theme → sphinx-rtd-theme}Michał Górny2023-02-141-1/+1
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/pymol: support msgpack-5Marek Szuba2023-02-072-100/+1
| | | | | | | Tested, builds fine against =dev-cpp/msgpack-cxx-5.0.0. Closes: https://bugs.gentoo.org/893314 Signed-off-by: Marek Szuba <marecki@gentoo.org>
* sci-chemistry/pymol: account for dev-libs/msgpack without IUSE=cxxMarek Szuba2023-02-052-2/+2
| | | | | | | | No revbump because this isn't finished yet - for newer versions of msgpack PyMol should depend on dev-cpp/msgpack-cxx, however compatibility with that package has not been tested yet. Signed-off-by: Marek Szuba <marecki@gentoo.org>
* sci-chemistry/gromacs: Revert changes related to wcharAlexey Shvetsov2023-02-025-5/+5
| | | | | | This reverts commit b26ca4509f03b1cbf969c0735fefc98e2da3f5aa. Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2021.7Alexey Shvetsov2023-02-022-0/+355
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>