summaryrefslogtreecommitdiffstats
path: root/pkgs/applications/science/molecular-dynamics
AgeCommit message (Collapse)Author
2024-06-23treewide: use cmakeCudaArchitecturesStringJeremy Schlatter
2024-06-09treewide: Remove indefinite article from meta.descriptionAlexis Hildebrandt
nix run nixpkgs#silver-searcher -- -G '\.nix$' -0l 'description.*"[Aa]n?' pkgs \ | xargs -0 nix run nixpkgs#gnused -- -i '' -Ee 's/(description.*")[Aa]n? (.)/\1\U\2/'
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
cudaPackages: generalize and refactor setup hooks
2024-03-19treewide: add meta.mainProgram to packages with a single binarystuebinm
The nixpkgs-unstable channel's programs.sqlite was used to identify packages producing exactly one binary, and these automatically added to their package definitions wherever possible.
2024-03-15cudaPackages: generalize and refactor setup hookYann Hamdaoui
This PR refactor CUDA setup hooks, and in particular autoAddOpenGLRunpath and autoAddCudaCompatRunpathHook, that were using a lot of code in common (in fact, I introduced the latter by copy pasting most of the bash script of the former). This is not satisfying for maintenance, as a recent patch showed, because we need to duplicate changes to both hooks. This commit abstract the common part in a single shell script that applies a generic patch action to every elf file in the output. For autoAddOpenGLRunpath the action is just addOpenGLRunpath (now addDriverRunpath), and is few line function for autoAddCudaCompatRunpathHook. Doing so, we also takes the occasion to use the newer addDriverRunpath instead of the previous addOpenGLRunpath, and rename the CUDA hook to reflect that as well. Co-Authored-By: Connor Baker <connor.baker@tweag.io>
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
Gromacs enables OpenMP by default and fails its configure if it can not build with OpenMP.
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
lammps-mpi: 2Aug2023_update1 -> 2Aug2023_update2
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
plumed 2.9.0 only supports gromacs-2023 so I had to downgrade the package as well.
2023-10-20gromacs: 2023.2 -> 2023.3R. Ryantm
2023-10-08gromacs: split outputsMarkus Kowalewski
fix patching of pkgconfig files
2023-09-27lammps: 23Jun2022_update4 -> 2Aug2023_update1Doron Behar
Diff: https://github.com/lammps/lammps/compare/stable_23Jun2022_update4...stable_2Aug2023_update1
2023-09-21treewide: use finalAttrs in all packages I maintain (#255902)Doron Behar
* mpd-touch-screen-gui: use finalAttrs in mkDerivation; reformat * musescore: use finalAttrs in mkDerivation * syncthingtray: use stdenv.mkDerivation with a function; reformat * ocrfeeder: use finalAttrs in mkDerivation; reformat * castget: use finalAttrs in mkDerivation * gnome-network-displays: use finalAttrs in mkDerivation * mailreaders: use finalAttrs in mkDerivation * mswatch: use finalAttrs in mkDerivation * uhd: use finalAttrs in mkDerivation * maxima: use finalAttrs in mkDerivation * qalculate-gtk: use finalAttrs in mkDerivation * qalculate-qt: use finalAttrs in mkDerivation * wxmaxima: use finalAttrs in mkDerivation * lammps: use finalAttrs in mkDerivation * mlterm: use finalAttrs in mkDerivation * video-trimmer: use finalAttrs in mkDerivation * nerdfonts: use finalAttrs in mkDerivation * gnomeExtensions.easyScreenCast: use finalAttrs in mkDerivation * octave: use finalAttrs in mkDerivation; reformat * comedilib: use finalAttrs in mkDerivation * cpp-utilities: use finalAttrs in mkDerivation * libsForQt5.kpeoplevcard: use finalAttrs in mkDerivation; reformat * liberio: use finalAttrs in mkDerivation * libqalculate: use finalAttrs in mkDerivation; reformat * libwtk-sdl2: use finalAttrs in mkDerivation * libsForQt5.pulseaudio-qt: use finalAttrs in mkDerivation; reformat * qrupdate: use finalAttrs in mkDerivation; reformat * libsForQt5.qtforkawesome: use finalAttrs in mkDerivation; reformat * libsForQt5.qtutilities: use finalAttrs in mkDerivation; reformat * sqlitecpp: use finalAttrs in mkDerivation; reformat * tweeny: use finalAttrs in mkDerivation * volk: use finalAttrs in mkDerivation * wiringpi: use finalAttrs in mkDerivation * snzip: use finalAttrs in mkDerivation; reformat * bpm-tools: use finalAttrs in mkDerivation; reformat * sacd: use finalAttrs in mkDerivation * gtk-gnutella: use finalAttrs in mkDerivation; reformat * sile: use finalAttrs in mkDerivation * pplatex: use finalAttrs in mkDerivation; reformat
2023-08-23viennarna: rename from ViennaRNAnatsukium
2023-08-05Merge pull request #247122 from doronbehar/pkg/lammpsDoron Behar
lammps: 23Jun2022_update4 -> 2Aug2023
2023-08-05gromacs: update metaAndrey Alekseenko
- license is now lgpl21Plus - accurate longDescription
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
Respect global config.cudaSupport
2023-07-22gromacs: 2023.1 -> 2023.2R. Ryantm
2023-07-20treewide: consume config.cudaSupport as requiredSomeone Serge
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 Serge
global defaults
2023-06-21lammps-mpi: Use a generic extraBuildInputs instead of withMpiDoron Behar
Add support for `extraCmakeFlags` as well and add `pkg-config` to `nativeBuildInputs`.
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
generated by cgit v1.2.3 (git 2.25.1) at 2024-08-03 12:24:48 +0000