Commit graph

98 commits

Author SHA1 Message Date
R. Ryantm 16d5b925a8 lammps-mpi: 2Aug2023_update2 -> 2Aug2023_update3 2024-03-02 20:33:42 +00:00
Markus Kowalewski f6616d2e3a gromacs: require single precssion when building with CUDA 2024-02-22 17:47:11 +01:00
Markus Kowalewski eb93eb95ac gromacs: fix CUDA build 2024-02-22 17:39:02 +01:00
Markus Kowalewski 13eb3a2abe gromacs: fix build on Darwin, add OpenMP for Darwin
Gromacs enables OpenMP by default and fails its configure
if it can not build with OpenMP.
2024-02-02 11:02:55 +01:00
Markus Kowalewski e7ea94137c gromacs: 2023.3 -> 2024 2024-02-01 10:55:43 +01:00
Markus Kowalewski 2058c3a373 lammps: fix homepage and license 2023-12-24 23:05:00 +01:00
Doron Behar b4f9bed389
Merge pull request #274646 from r-ryantm/auto-update/lammps-mpi
lammps-mpi: 2Aug2023_update1 -> 2Aug2023_update2
2023-12-18 08:49:41 +00:00
R. Ryantm bebc9fc5db lammps-mpi: 2Aug2023_update1 -> 2Aug2023_update2 2023-12-16 06:40:55 +00:00
Weijia Wang bf4d34ba62 dl-poly-classic-mpi: fix build with gcc 11+ 2023-12-11 19:01:06 +01:00
Someone Serge 31f1b517cd
gromacs: drop cudatoolkit.run 2023-12-04 20:24:32 +00:00
zimbatm 21c4107d3e gromacs: add the plumed patches
plumed 2.9.0 only supports gromacs-2023 so I had to downgrade the
package as well.
2023-11-15 18:28:24 +01:00
R. Ryantm 1daf6722ed gromacs: 2023.2 -> 2023.3 2023-10-20 09:17:18 +00:00
Markus Kowalewski e3638150f2 gromacs: split outputs
fix patching of pkgconfig files
2023-10-08 11:29:14 +02:00
Doron Behar 2112a277f9 lammps: 23Jun2022_update4 -> 2Aug2023_update1
Diff: https://github.com/lammps/lammps/compare/stable_23Jun2022_update4...stable_2Aug2023_update1
2023-09-27 17:18:14 +03:00
Doron Behar 8ace65ff3d
treewide: use finalAttrs in all packages I maintain (#255902)
* 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
2023-09-21 11:31:17 +03:00
natsukium ae0bfcb156
viennarna: rename from ViennaRNA 2023-08-23 16:54:10 +09:00
Doron Behar 82326d676d
Merge pull request #247122 from doronbehar/pkg/lammps
lammps: 23Jun2022_update4 -> 2Aug2023
2023-08-05 08:00:23 +00:00
Andrey Alekseenko 2f707365e2 gromacs: update meta
- license is now lgpl21Plus
- accurate longDescription
2023-08-05 00:44:04 +00:00
Doron Behar 4939850514 lammps: 23Jun2022_update4 -> 2Aug2023 2023-08-04 17:48:40 +03:00
Doron Behar eae54103ca lammps: always enable cuda opengl runpath support 2023-07-27 18:51:41 +03:00
Doron Behar 10e7c631c8 lammps: Install vim and neovim files 2023-07-27 18:44:01 +03:00
Doron Behar 6051ebe0ce lammps: Add meta.mainProgram 2023-07-27 18:44:01 +03:00
Connor Baker 495875182e
Merge pull request #224068 from SomeoneSerge/respect-config-cudaSupport
Respect global config.cudaSupport
2023-07-25 14:18:14 -04:00
R. Ryantm edb213c399 gromacs: 2023.1 -> 2023.2 2023-07-22 15:07:37 +00:00
Someone Serge 471dbe9bcf
treewide: consume config.cudaSupport as required
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
2023-07-20 18:08:19 +03:00
Someone Serge 74549ec63b
tree-wide: 'enableCuda ? false' -> 'config.cudaSupport or false' to respect global defaults 2023-07-20 17:27:07 +03:00
Doron Behar 4a64b8d9f3 lammps-mpi: Use a generic extraBuildInputs instead of withMpi
Add support for `extraCmakeFlags` as well and add `pkg-config` to
`nativeBuildInputs`.
2023-06-21 23:03:57 +03:00
Doron Behar 9c99223666 lammps: Add backwards compatible link to lmp_serial 2023-06-07 18:09:36 +03:00
Doron Behar 64bed841a9 lammps: mark as broken for 32 bit lapack & blas 2023-06-07 18:09:36 +03:00
Doron Behar 66c6053b10 lammps: 29Oct2020 -> 23Jun2022_update4 2023-06-04 01:29:54 +03:00
Doron Behar 4994570ab3 lammps: Add doronbehar as maintainer 2023-06-03 15:40:20 +03:00
Markus Kowalewski 6cc2ab022a
gromacs: 2023 -> 2023.1 2023-04-23 21:36:32 +02:00
Shamrock Lee 4e72d111e9 raspa: init at 2.0.47 and add tests 2023-04-03 20:53:23 +08:00
Ferry Jérémie bfac2d0034 treewide:replace http by https when https is a permanent redirection 2023-02-19 21:47:59 +01:00
Markus Kowalewski 2379d34aa0
gromacs: 2022.4 -> 2023 2023-02-08 14:10:27 +01:00
Ferry Jérémie 65d7e87fdb treewide: replace http by https when https is a permanent redirection 2023-01-22 02:46:49 +01:00
figsoda ec8cb34358 treewide: fix typos 2022-12-17 19:39:44 -05:00
Weijia Wang df1810c6e8 ViennaRNA: 2.4.18 -> 2.5.1 2022-12-02 18:20:04 +01:00
Markus Kowalewski 57d39374e2
gromacs: 2022.3 -> 2022.4 2022-11-18 14:37:22 +01:00
Vladimír Čunát 7ddee326c2
gromacs*: fixup paths in .pc files 2022-09-28 16:48:34 +02:00
R. Ryantm 53a4c0bec3 gromacs: 2022.2 -> 2022.3 2022-09-05 15:04:40 +00:00
Markus Kowalewski b4c6da2ee5
gromacs: 2022.1 -> 2022.2 2022-06-17 10:54:56 +02:00
R. Ryantm 0d56b692fa gromacs: 2022 -> 2022.1 2022-04-25 11:09:40 +00:00
Markus Kowalewski 469ae42107
gromacs: 2021.5 -> 2022 2022-02-23 14:47:26 +01:00
Markus Kowalewski 17d0b66cf6
gromacs: 2021.4 -> 2021.5 2022-01-17 15:50:31 +01:00
Markus Kowalewski 5cfe3c4e82
gromacs: fix double precission build on aarch64 2021-11-28 12:43:57 +01:00
Markus Kowalewski 430ad642a2
gromacs: 2021.3 -> 2021.4 2021-11-09 20:10:04 +01:00
Sandro Jäckel a3286ac6cb
gromacs: fix formatting 2021-10-28 16:47:06 +02:00
Sandro Jäckel face360c08
gromacs: replace lib.lists.optional with lib.optional 2021-10-28 16:46:13 +02:00
Phillip Seeber e4d824f4e3 gromacs: bool switches for MPI and CUDA 2021-10-28 14:52:30 +02:00