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Author SHA1 Message Date
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  GMX_CPU_ACCELERATION is outdated and has been ignored.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
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