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path: root/pkgs/applications/science/molecular-dynamics
AgeCommit message (Expand)AuthorFilesLines
2023-04-23gromacs: 2023 -> 2023.1Markus Kowalewski1-2/+2
2023-04-03raspa: init at 2.0.47 and add testsShamrock Lee2-0/+112
2023-02-19treewide:replace http by https when https is a permanent redirectionFerry Jérémie1-1/+1
2023-02-08gromacs: 2022.4 -> 2023Markus Kowalewski1-2/+2
2023-01-22treewide: replace http by https when https is a permanent redirectionFerry Jérémie1-1/+1
2022-12-17treewide: fix typosfigsoda1-1/+1
2022-12-02ViennaRNA: 2.4.18 -> 2.5.1Weijia Wang1-5/+3
2022-11-18gromacs: 2022.3 -> 2022.4Markus Kowalewski1-2/+2
2022-09-28gromacs*: fixup paths in .pc filesVladimír Čunát1-0/+6
2022-09-05gromacs: 2022.2 -> 2022.3R. Ryantm1-2/+2
2022-06-17gromacs: 2022.1 -> 2022.2Markus Kowalewski1-2/+2
2022-04-25gromacs: 2022 -> 2022.1R. Ryantm1-2/+2
2022-02-23gromacs: 2021.5 -> 2022Markus Kowalewski1-2/+2
2022-01-17gromacs: 2021.4 -> 2021.5Markus Kowalewski1-2/+2
2021-11-28gromacs: fix double precission build on aarch64Markus Kowalewski1-1/+1
2021-11-09gromacs: 2021.3 -> 2021.4Markus Kowalewski1-2/+2
2021-10-28gromacs: fix formattingSandro Jäckel1-5/+5
2021-10-28gromacs: replace lib.lists.optional with lib.optionalSandro Jäckel1-5/+5
2021-10-28gromacs: bool switches for MPI and CUDAPhillip Seeber1-9/+9
2021-10-28gromacs: 2020.4 -> 2021.3, cuda, mpi cleanups, performance tuningsPhillip Seeber1-21/+31
2021-09-03dl-poly-classic: move gfortran to nativeBuildInputsMarkus Kowalewski1-1/+3
2021-06-02lammps: update GPL2 license fieldMarkus Kowalewski1-2/+2
2021-06-02lammps: stable_22Aug2018 -> stable_29Oct2020Markus Kowalewski1-2/+2
2021-05-26ViennaRNA: 2.4.17 -> 2.4.18Pavol Rusnak1-3/+6
2021-01-23mpi: use mpi attribute consistently as the default MPI implementationsMarkus Kowalewski2-4/+4
2021-01-16treewide: stdenv.lib -> libBen Siraphob2-3/+3
2021-01-11treewide: with stdenv.lib; in meta -> with lib;Profpatsch4-8/+8
2021-01-02ViennaRNA: init at 2.4.17Pavol Rusnak1-0/+37
2020-11-27gromacs: fix SIMD flags, and OpenMPMarkus Kowalewski1-9/+25
2020-11-01gromacs: 2020.3 -> 2020.4R. RyanTM1-3/+3
2020-07-13gromacs: 2020.2 -> 2020.3R. RyanTM1-3/+3
2020-05-05gromacs: 2020.1 -> 2020.2R. RyanTM1-3/+3
2020-04-17treewide: use blas and lapackMatthew Bauer1-2/+2
2020-04-10treewide: Per RFC45, remove all unquoted URLsMichael Reilly2-2/+2
2020-03-04gromacs: 2020 -> 2020.1R. RyanTM1-3/+3
2020-01-06gromacs: 2019.4 -> 2020R. RyanTM1-3/+3
2019-12-30treewide: fix *FlagsRobin Gloster1-12/+22
2019-10-07gromacs: add perl to buildInputsMarkus Kowalewski1-9/+10
2019-10-07gromacs: 2019.3 -> 2019.4R. RyanTM1-3/+3
2019-09-08treewide: remove redundant quotesvolth1-1/+1
2019-08-28treewide: remove redundant recvolth1-1/+1
2019-08-15treewide: name -> pname (easy cases) (#66585)volth2-2/+2
2019-06-16gromacs: 2019.2 -> 2019.3R. RyanTM1-3/+3
2019-05-01gromacs: 2019.1 -> 2019.2R. RyanTM1-3/+3
2019-03-22gromacs: 2019 -> 2019.1R. RyanTM1-3/+3
2019-01-03gromacs: 2018.4 -> 2019R. RyanTM1-3/+3
2018-11-19gromacs: 2018.3 -> 2018.4R. RyanTM1-3/+3
2018-10-15lammps: patch_2Aug2018 -> stable_22Aug2018Chris Ostrouchov1-39/+32
2018-10-15dl-poly-classic: init 1.10Chris Ostrouchov1-0/+37
2018-09-12gromacs: 2018.2 -> 2018.3 (#46275)R. RyanTM1-3/+3
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