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path: root/sci-chemistry
Commit message (Expand)AuthorAgeFilesLines
* sci-chemistry/nmrglue: add 0.9Andrew Ammerlaan2022-10-052-0/+32
* sci-chemistry/chemex: Use PEP517 buildMichał Górny2022-09-182-19/+7
* sci-chemistry/chemex: add 2022.0.1Pacho Ramos2022-09-182-0/+49
* sci-chemistry/chemex: Revert "add 2022.0.1"Michał Górny2022-09-182-49/+0
* sci-chemistry/chemex: add 2022.0.1Pacho Ramos2022-09-182-0/+49
* sci-chemistry/gromacs: add 2021.6Alexey Shvetsov2022-09-152-0/+358
* sci-chemistry/gromacs: add 2022.3, drop 2022.1Alexey Shvetsov2022-09-152-4/+4
* sci-chemistry/avogadro2: add 1.97.0Andrew Ammerlaan2022-09-072-0/+84
* sci-chemistry/dssp: remove stale boost lower boundsDavid Seifert2022-09-042-2/+2
* sci-chemistry/dssp: remove boost[threads(+)] usedepDavid Seifert2022-09-044-6/+6
* sci-chemistry/autodock_vina: remove boost[threads(+)] usedepDavid Seifert2022-09-041-2/+2
* sci-chemistry/molmol: fix MissingUseDepDefaultSam James2022-09-011-5/+8
* sci-chemistry/molden: Stabilize 6.9-r1 amd64, #867223Jakov Smolić2022-08-301-1/+1
* sci-chemistry/surf: Stabilize 1.0 amd64, #867223Jakov Smolić2022-08-301-2/+2
* sci-chemistry/numbat: treecleanJakov Smolić2022-08-294-118/+0
* sci-chemistry/pymol: add github upstream metadataSam James2022-07-311-10/+11
* sci-chemistry/mdtraj: add github upstream metadataSam James2022-07-301-4/+7
* sci-chemistry/molsketch: do not rdep on linguist-toolsAndrew Ammerlaan2022-07-211-1/+1
* sci-chemistry/molden: install sci-chemistry/surf instead of bundled onePetr Vaněk2022-07-161-10/+6
* sci-chemistry/propka: drop 3.2.0Andrew Ammerlaan2022-07-062-41/+0
* sci-chemistry/propka: add 3.4.0Andrew Ammerlaan2022-07-063-0/+30
* sci-chemistry/gromacs: Keyword 2022.2 arm64, #856388Arthur Zamarin2022-07-061-1/+1
* sci-chemistry/dssp: Keyword 3.0.11 arm64, #856388Arthur Zamarin2022-07-061-1/+1
* sci-chemistry/gromacs: Update 9999Alexey Shvetsov2022-07-041-1/+2
* sci-chemistry/gromacs: arm was dropped upstream since 2022.xAlexey Shvetsov2022-07-043-3/+6
* sci-chemistry/gromacs: eneble py3.11Alexey Shvetsov2022-07-044-4/+4
* sci-chemistry/gromacs: enable py3.11Alexey Shvetsov2022-07-042-2/+2
* sci-chemistry/gromacs: enable py3.11Alexey Shvetsov2022-07-041-1/+1
* sci-chemistry/gromacs: enable py3.11Alexey Shvetsov2022-07-041-1/+1
* sci-chemistry/gromacs: drop 2022Alexey Shvetsov2022-07-042-338/+0
* sci-chemistry/gromacs: add 2022.2Alexey Shvetsov2022-07-042-0/+338
* sci-chemistry/molequeue: enable py3.10, py3.11 and disable py3.7Andrew Ammerlaan2022-06-151-4/+8
* sci-chemistry/votca: x86 stable wrt bug #846386Agostino Sarubbo2022-06-131-1/+1
* sci-chemistry/votca: amd64 stable wrt bug #846386Agostino Sarubbo2022-06-121-1/+1
* sci-chemistry/openbabel: fix build with GCC 12Sam James2022-06-122-0/+36
* sci-chemistry/molsketch: drop 0.4.1-r1Pacho Ramos2022-06-093-72/+0
* sci-chemistry/molsketch: Needs to be rebuilt with openbabel subslot changesPacho Ramos2022-06-091-1/+1
* sci-chemistry/gromacs: Keyword 2022.1 arm, #834865Sam James2022-06-021-1/+1
* sci-chemistry/dssp: Keyword 3.0.11 arm, #834865Sam James2022-06-021-2/+2
* sci-chemistry/pymol: Fix desktop file, LICENSE and restrict valuesPacho Ramos2022-05-221-0/+98
* sci-chemistry/vmd: drop 1.9.4_alpha51Pacho Ramos2022-05-202-271/+0
* sci-chemistry/vmd: add 1.9.4_alpha57Pacho Ramos2022-05-202-0/+271
* sci-chemistry/openbabel: [QA] use tc-check-openmp correctlyDavid Seifert2022-05-162-2/+10
* sci-chemistry/tinker: [QA] tc-has-openmp → tc-check-openmpDavid Seifert2022-05-141-2/+7
* sci-chemistry/gromacs: [QA] tc-has-openmp → tc-check-openmpDavid Seifert2022-05-1412-36/+33
* sci-chemistry/gromacs: dropped unused eclassAlexey Shvetsov2022-04-282-2/+2
* sci-chemistry/gromacs: add 2022.1Alexey Shvetsov2022-04-282-0/+339
* sci-chemistry/gelemental: add 2.0.1Matthias Maier2022-04-243-0/+67
* sci-chemistry/openbabel: Resurect opebabel[python]Alexey Shvetsov2022-04-151-0/+104
* sci-chemistry/modeller: enable py3.10Alexey Shvetsov2022-04-081-3/+3