Commit Graph

89 Commits

Author SHA1 Message Date
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
Phillip Seeber
19e71dfa87 gromacs: 2020.4 -> 2021.3, cuda, mpi cleanups, performance tunings
gromacs: dont build double cuda version


gromacs: propagate mpi
2021-10-28 13:50:39 +02:00
Markus Kowalewski
9259691d58
dl-poly-classic: move gfortran to nativeBuildInputs 2021-09-03 13:33:32 +02:00
Markus Kowalewski
dd9bc408af
lammps: update GPL2 license field 2021-06-02 13:23:09 +02:00
Markus Kowalewski
ed22820646
lammps: stable_22Aug2018 -> stable_29Oct2020 2021-06-02 13:23:09 +02:00
Pavol Rusnak
4bda49e963
ViennaRNA: 2.4.17 -> 2.4.18 2021-05-26 00:01:06 +02:00
Markus Kowalewski
6dba41fbcb
mpi: use mpi attribute consistently as the default MPI implementations
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
}
2021-01-23 12:15:13 +01:00
Ben Siraphob
badf51221d treewide: stdenv.lib -> lib 2021-01-16 17:58:11 +07:00
Profpatsch
4a7f99d55d treewide: with stdenv.lib; in meta -> with lib;
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
2021-01-11 10:38:22 +01:00
Pavol Rusnak
cb0b77e2f5 ViennaRNA: init at 2.4.17 2021-01-02 18:53:31 +01:00