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2024-05-13gromacs: 2024 -> 2024.1Markus Kowalewski1-2/+2
2024-03-05gromacs: 2024 -> 2024.1Markus Kowalewski1-2/+2
2024-02-22gromacs: require single precssion when building with CUDAMarkus Kowalewski1-0/+4
2024-02-22gromacs: fix CUDA buildMarkus Kowalewski1-0/+1
2024-02-02gromacs: fix build on Darwin, add OpenMP for DarwinMarkus Kowalewski1-1/+2
Gromacs enables OpenMP by default and fails its configure if it can not build with OpenMP.
2024-02-01gromacs: 2023.3 -> 2024Markus Kowalewski1-2/+2
2023-12-04gromacs: drop cudatoolkit.runSomeone Serge1-5/+27
2023-11-15gromacs: add the plumed patcheszimbatm1-4/+25
plumed 2.9.0 only supports gromacs-2023 so I had to downgrade the package as well.
2023-10-20gromacs: 2023.2 -> 2023.3R. Ryantm1-2/+2
2023-10-08gromacs: split outputsMarkus Kowalewski2-4/+30
fix patching of pkgconfig files
2023-08-05gromacs: update metaAndrey Alekseenko1-2/+2
- license is now lgpl21Plus - accurate longDescription
2023-07-25Merge pull request #224068 from SomeoneSerge/respect-config-cudaSupportConnor Baker1-1/+2
Respect global config.cudaSupport
2023-07-22gromacs: 2023.1 -> 2023.2R. Ryantm1-2/+2
2023-07-20treewide: consume config.cudaSupport as requiredSomeone Serge1-1/+1
Eliminate uses of `config.cudaSupport or false` and alike, since the option is now declared in config.nix with a default value fd .nix -t f -x sed 's/config\.cudaSupport or false, cudaPackages [?] [{][}]/config.cudaSupport, cudaPackages ? { }/' '{}' -i fd .nix -t f -x sed 's/config\.cudaSupport or false/config.cudaSupport/' '{}' -i fd .nix -t f -x sed 's/cudaSupport = pkgs.config.cudaSupport/inherit (pkgs.config) cudaSupport/' '{}' -i fd .nix -t f -x sed 's/cudaSupport = config.cudaSupport/inherit (config) cudaSupport/' '{}' -i
2023-07-20tree-wide: 'enableCuda ? false' -> 'config.cudaSupport or false' to respect ↵Someone Serge1-1/+2
global defaults
2023-04-23gromacs: 2023 -> 2023.1Markus Kowalewski1-2/+2
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
2022-11-18gromacs: 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
gromacs: dont build double cuda version gromacs: propagate mpi
2021-01-23mpi: use mpi attribute consistently as the default MPI implementationsMarkus Kowalewski1-2/+2
Use the attribute mpi to provide a system wide default MPI implementation. The default is openmpi (as before). This now allows for overriding the MPI implentation by using the overlay mechanism. Build all packages with mpich instead of the default openmpi can now be achived like this: self: super: { mpi = super.mpich; } All derivations that have been using "mpi ? null" to provide optional building with MPI have been change in the following way to allow for optional builds with MPI: { ... , mpi , useMpi ? false }
2021-01-16treewide: stdenv.lib -> libBen Siraphob1-1/+1
2021-01-11treewide: with stdenv.lib; in meta -> with lib;Profpatsch1-2/+2
Part of: https://github.com/NixOS/nixpkgs/issues/108938 meta = with stdenv.lib; is a widely used pattern. We want to slowly remove the `stdenv.lib` indirection and encourage people to use `lib` directly. Thus let’s start with the meta field. This used a rewriting script to mostly automatically replace all occurances of this pattern, and add the `lib` argument to the package header if it doesn’t exist yet. The script in its current form is available at https://cs.tvl.fyi/depot@2f807d7f141068d2d60676a89213eaa5353ca6e0/-/blob/users/Profpatsch/nixpkgs-rewriter/default.nix
2020-11-27gromacs: fix SIMD flags, and OpenMPMarkus Kowalewski1-9/+25
* make CPU acceleration selectable. * update cmake flag for acceleration CPU_ACCELERATION -> SIMD GMX_CPU_ACCELERATION is outdated and has been ignored. * add hwloc to inputs * always build with OpenMP * change name -> pname
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
2020-03-04gromacs: 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
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from https://repology.org/metapackage/gromacs/versions
2019-06-16gromacs: 2019.2 -> 2019.3R. RyanTM1-3/+3
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from https://repology.org/metapackage/gromacs/versions
2019-05-01gromacs: 2019.1 -> 2019.2R. RyanTM1-3/+3
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from https://repology.org/metapackage/gromacs/versions
2019-03-22gromacs: 2019 -> 2019.1R. RyanTM1-3/+3
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from https://repology.org/metapackage/gromacs/versions
2019-01-03gromacs: 2018.4 -> 2019R. RyanTM1-3/+3
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from https://repology.org/metapackage/gromacs/versions
2018-11-19gromacs: 2018.3 -> 2018.4R. RyanTM1-3/+3
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from https://repology.org/metapackage/gromacs/versions
2018-09-12gromacs: 2018.2 -> 2018.3 (#46275)R. RyanTM1-3/+3
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools. This update was made based on information from gromacs
generated by cgit-pink 1.4.1 (git 2.36.1) at 2024-07-27 05:20:00 +0000