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495,811 Commits 199 Branches 125 Tags 8.6 GiB
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Commit Graph

71 Commits

Author SHA1 Message Date
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
Markus Kowalewski
58e1666a58
gromacs: fix SIMD flags, and OpenMP 
* 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
 2020-11-27 13:59:01 +01:00
R. RyanTM
afa6047e12 gromacs: 2020.3 -> 2020.4 2020-11-01 00:24:33 +00:00
R. RyanTM
215011c44d gromacs: 2020.2 -> 2020.3 2020-07-13 07:11:49 +00:00
R. RyanTM
ed5575071f gromacs: 2020.1 -> 2020.2 2020-05-05 05:59:23 +00:00
Matthew Bauer
1c8aba8334 treewide: use blas and lapack 
This makes packages use lapack and blas, which can wrap different
BLAS/LAPACK implementations.

treewide: cleanup from blas/lapack changes

A few issues in the original treewide:

- can’t assume blas64 is a bool
- unused commented code
 2020-04-17 16:24:09 -05:00
Michael Reilly
84cf00f980
treewide: Per RFC45, remove all unquoted URLs 2020-04-10 17:54:53 +01:00
R. RyanTM
adcdd7b0a7 gromacs: 2020 -> 2020.1 2020-03-04 23:10:39 +00:00
R. RyanTM
60fd879921 gromacs: 2019.4 -> 2020 2020-01-06 04:30:02 -08:00
Robin Gloster
ac8eaa8507
treewide: fix *Flags 2019-12-30 04:50:37 +01:00
Markus Kowalewski
ea45dc1053
gromacs: add perl to buildInputs 2019-10-07 13:03:13 +02:00
R. RyanTM
8c6ee4fe16 gromacs: 2019.3 -> 2019.4 
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
 2019-10-07 02:48:46 -07:00
volth
7b8fb5c06c treewide: remove redundant quotes 2019-09-08 23:38:31 +00:00
volth
08f68313a4 treewide: remove redundant rec 2019-08-28 11:07:32 +00:00
volth
46420bbaa3 treewide: name -> pname (easy cases) (#66585) 
treewide replacement of

stdenv.mkDerivation rec {
  name = "*-${version}";
  version = "*";

to pname
 2019-08-15 13:41:18 +01:00
R. RyanTM
0c54098340 gromacs: 2019.2 -> 2019.3 
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
 2019-06-16 18:22:05 -07:00
R. RyanTM
dbfdaf048a gromacs: 2019.1 -> 2019.2 
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
 2019-05-01 11:14:16 +02:00
R. RyanTM
c70807aa13 gromacs: 2019 -> 2019.1 
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
 2019-03-22 22:05:26 -07:00
R. RyanTM
344fd2319b gromacs: 2018.4 -> 2019 
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
 2019-01-03 05:58:09 -08:00