Commit Graph

38 Commits

Author SHA1 Message Date
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
R. RyanTM
08a0192340 gromacs: 2018.3 -> 2018.4
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
2018-11-19 06:47:47 -08:00
Chris Ostrouchov
397e15f89e
lammps: patch_2Aug2018 -> stable_22Aug2018
nix derivation was cleaned significantly to follow nixpkgs better
2018-10-15 08:43:57 -04:00
Chris Ostrouchov
7717a2b844
dl-poly-classic: init 1.10
only mpi version provided
2018-10-15 08:43:50 -04:00
R. RyanTM
e94947af0a gromacs: 2018.2 -> 2018.3 (#46275)
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
gromacs
2018-09-12 23:07:27 +02:00
Chris Ostrouchov
9745611ed6
lammps: 16Feb16 -> patch_2Aug2018
Major changes and update to lammps build

 - using fetchFromGitHub to get source instead of lammps mirror
 - configurable lammps packages included and includes for compilation
 - cleaner build script
 - preserving the executable, shared library names, and include headers
2018-08-10 16:35:54 -04:00
R. RyanTM
d4f62f651f gromacs: 2018.1 -> 2018.2 (#42504)
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.

These checks were done:

- built on NixOS
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC had a zero exit code or showed the expected version
- /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC.bash passed the binary check.
- /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC.zsh passed the binary check.
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC.csh had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/demux.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/xplor2gmx.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/gmx-completion.bash had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/gmx-completion-gmx.bash had a zero exit code or showed the expected version
- /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/gmx passed the binary check.
- 3 of 9 passed binary check by having a zero exit code.
- 0 of 9 passed binary check by having the new version present in output.
- found 2018.2 with grep in /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2
- directory tree listing: https://gist.github.com/1679f0362dfcc7299a6d5b8d9e76c14e
- du listing: https://gist.github.com/2f848bb0fe181676c17b61a9d5a94953
2018-06-27 19:02:19 +02:00
R. RyanTM
bab8aee740 gromacs: 2018 -> 2018.1
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.

These checks were done:

- built on NixOS
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC had a zero exit code or showed the expected version
- /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC.bash passed the binary check.
- /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC.zsh passed the binary check.
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC.csh had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/demux.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/xplor2gmx.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/gmx-completion.bash had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/gmx-completion-gmx.bash had a zero exit code or showed the expected version
- /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/gmx passed the binary check.
- 3 of 9 passed binary check by having a zero exit code.
- 0 of 9 passed binary check by having the new version present in output.
- found 2018.1 with grep in /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1
- directory tree listing: https://gist.github.com/4d089bde03168c17ad10db514f47d339
- du listing: https://gist.github.com/5dd10f02ed60d442ec148efcf18c7661
2018-06-08 06:30:20 -07:00
Ryan Mulligan
695a62e777 gromacs: 4.6.7 -> 2018
Semi-automatic update. These checks were done:

- built on NixOS
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/GMXRC.bash -h` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/GMXRC.bash --help` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/GMXRC.bash help` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/GMXRC.zsh -h` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/GMXRC.zsh --help` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/GMXRC.zsh help` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/gmx -h` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/gmx help` got 0 exit code
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/gmx --version` and found version 2018
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/gmx -h` and found version 2018
- ran `/nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018/bin/gmx help` and found version 2018
- found 2018 with grep in /nix/store/i2ls9z094j6a3vqvq6gz4hyhl86dh31d-gromacs-2018
2018-03-08 15:30:04 -08:00
Silvan Mosberger
f5fa5fa4d6 pkgs: refactor needless quoting of homepage meta attribute (#27809)
* pkgs: refactor needless quoting of homepage meta attribute

A lot of packages are needlessly quoting the homepage meta attribute
(about 1400, 22%), this commit refactors all of those instances.

* pkgs: Fixing some links that were wrongfully unquoted in the previous
commit

* Fixed some instances
2017-08-01 22:03:30 +02:00
Tuomas Tynkkynen
21f17d69f6 treewide: Add lots of meta.platforms
Build-tested on x86_64 Linux & Mac.
2016-08-02 21:42:43 +03:00
Chris Ostrouchov
a32d5d3755 lammps: init at 2016-02-16 2016-04-01 18:37:52 -04:00
Bruno Bzeznik Bruno.Bzeznik@imag.fr
14f3b8e6cc gromacs: 4.6.5 -> 4.6.7 + MPI support 2016-02-24 10:34:22 +01:00
Tobias Geerinckx-Rice
158e1cfdd0 Don't use "with licenses;" for single licences
And don't use square brackets on such lines.
2015-05-28 19:20:29 +02:00
Tobias Geerinckx-Rice
b2d7f4b1ba Use common licence attributes from lib/licenses.nix
Many (less easily automatically converted) old-style strings
remain.

Where there was any possible ambiguity about the exact version or
variant intended, nothing was changed. IANAL, nor a search robot.

Use `with stdenv.lib` wherever it makes sense.
2015-05-27 22:00:06 +02:00
Bjørn Forsman
c9baba9212 Fix many package descriptions
(My OCD kicked in today...)

Remove repeated package names, capitalize first word, remove trailing
periods and move overlong descriptions to longDescription.

I also simplified some descriptions as well, when they were particularly
long or technical, often based on Arch Linux' package descriptions.

I've tried to stay away from generated expressions (and I think I
succeeded).

Some specifics worth mentioning:
 * cron, has "Vixie Cron" in its description. The "Vixie" part is not
   mentioned anywhere else. I kept it in a parenthesis at the end of the
   description.

 * ctags description started with "Exuberant Ctags ...", and the
   "exuberant" part is not mentioned elsewhere. Kept it in a parenthesis
   at the end of description.

 * nix has the description "The Nix Deployment System". Since that
   doesn't really say much what it is/does (especially after removing
   the package name!), I changed that to "Powerful package manager that
   makes package management reliable and reproducible" (borrowed from
   nixos.org).

 * Tons of "GNU Foo, Foo is a [the important bits]" descriptions
   is changed to just [the important bits]. If the package name doesn't
   contain GNU I don't think it's needed to say it in the description
   either.
2014-08-24 22:31:37 +02:00
Nixpkgs Monitor
24c79d6626 gromacsDouble: update from 4.5.5 to 4.6.5 2013-12-18 18:18:30 +02:00
Vladimír Čunát
4a0952d2fa fix bad "licence" names
Mostly what I merged from @lovek323.
Such errors can be easily checked by
  nix-env -f . -qa \* --meta --xml --drv-path --show-trace >/dev/null
2013-07-04 18:16:34 +02:00
Badi' Abdul-Wahid
06c522f739 remove reference to meta.nix 2012-11-23 15:46:49 +01:00
Badi' Abdul-Wahid
cba15c96f6 fix skipped indentation 2012-11-23 15:45:19 +01:00
Badi' Abdul-Wahid
7bdcb521b2 Update based on comments to pull request 2012-11-23 15:29:17 +01:00
Badi' Abdul-Wahid
85a33507ea Add GROMACS v4.5.5 2012-11-23 03:38:13 +01:00