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path: root/pkgs/applications/science/molecular-dynamics
AgeCommit message (Expand)Author
2024-06-23treewide: use cmakeCudaArchitecturesStringJeremy Schlatter
2024-06-09treewide: Remove indefinite article from meta.descriptionAlexis Hildebrandt
2024-05-13gromacs: 2024 -> 2024.1Markus Kowalewski
2024-03-30lammps: use pkgs.autoAddDriverRunpathJonathan Ringer
2024-03-19Merge pull request #281576 from yannham/refactor/cuda-setup-hooks-refactorSomeone
2024-03-19treewide: add meta.mainProgram to packages with a single binarystuebinm
2024-03-15cudaPackages: generalize and refactor setup hookYann Hamdaoui
2024-03-05gromacs: 2024 -> 2024.1Markus Kowalewski
2024-03-02lammps-mpi: 2Aug2023_update2 -> 2Aug2023_update3R. Ryantm
2024-02-22gromacs: require single precssion when building with CUDAMarkus Kowalewski
2024-02-22gromacs: fix CUDA buildMarkus Kowalewski
2024-02-02gromacs: fix build on Darwin, add OpenMP for DarwinMarkus Kowalewski
2024-02-01gromacs: 2023.3 -> 2024Markus Kowalewski
2023-12-24lammps: fix homepage and licenseMarkus Kowalewski
2023-12-18Merge pull request #274646 from r-ryantm/auto-update/lammps-mpiDoron Behar
2023-12-16lammps-mpi: 2Aug2023_update1 -> 2Aug2023_update2R. Ryantm
2023-12-11dl-poly-classic-mpi: fix build with gcc 11+Weijia Wang
2023-12-04gromacs: drop cudatoolkit.runSomeone Serge
2023-11-15gromacs: add the plumed patcheszimbatm
2023-10-20gromacs: 2023.2 -> 2023.3R. Ryantm
2023-10-08gromacs: split outputsMarkus Kowalewski
2023-09-27lammps: 23Jun2022_update4 -> 2Aug2023_update1Doron Behar
2023-09-21treewide: use finalAttrs in all packages I maintain (#255902)Doron Behar
2023-08-23viennarna: rename from ViennaRNAnatsukium
2023-08-05Merge pull request #247122 from doronbehar/pkg/lammpsDoron Behar
2023-08-05gromacs: update metaAndrey Alekseenko
2023-08-04lammps: 23Jun2022_update4 -> 2Aug2023Doron Behar
2023-07-27lammps: always enable cuda opengl runpath supportDoron Behar
2023-07-27lammps: Install vim and neovim filesDoron Behar
2023-07-27lammps: Add meta.mainProgramDoron Behar
2023-07-25Merge pull request #224068 from SomeoneSerge/respect-config-cudaSupportConnor Baker
2023-07-22gromacs: 2023.1 -> 2023.2R. Ryantm
2023-07-20treewide: consume config.cudaSupport as requiredSomeone Serge
2023-07-20tree-wide: 'enableCuda ? false' -> 'config.cudaSupport or false' to respect g...Someone Serge
2023-06-21lammps-mpi: Use a generic extraBuildInputs instead of withMpiDoron Behar
2023-06-07lammps: Add backwards compatible link to lmp_serialDoron Behar
2023-06-07lammps: mark as broken for 32 bit lapack & blasDoron Behar
2023-06-04lammps: 29Oct2020 -> 23Jun2022_update4Doron Behar
2023-06-03lammps: Add doronbehar as maintainerDoron Behar
2023-04-23gromacs: 2023 -> 2023.1Markus Kowalewski
2023-04-03raspa: init at 2.0.47 and add testsShamrock Lee
2023-02-19treewide:replace http by https when https is a permanent redirectionFerry Jérémie
2023-02-08gromacs: 2022.4 -> 2023Markus Kowalewski
2023-01-22treewide: replace http by https when https is a permanent redirectionFerry Jérémie
2022-12-17treewide: fix typosfigsoda
2022-12-02ViennaRNA: 2.4.18 -> 2.5.1Weijia Wang
2022-11-18gromacs: 2022.3 -> 2022.4Markus Kowalewski
2022-09-28gromacs*: fixup paths in .pc filesVladimír Čunát
2022-09-05gromacs: 2022.2 -> 2022.3R. Ryantm
2022-06-17gromacs: 2022.1 -> 2022.2Markus Kowalewski
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