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199 commits

Author SHA1 Message Date
Vladimir Serov 8992ae0cff
pymol: 2.3.0 -> 2.5.0 2021-08-19 10:16:38 +03:00
R. RyanTM 72a522e795 jmol: 14.31.46 -> 14.31.49 2021-08-09 07:27:37 +00:00
Sandro 93ead26f57
Merge pull request #130359 from sheepforce/avogadro2 2021-08-08 13:07:33 +02:00
Markus Kowalewski d26039d43b
openmolcas: 21.02 -> 21.06 2021-08-05 13:18:28 +02:00
Markus Kowalewski 7d3b20253f
ergoscf: init at 3.8 2021-08-04 00:29:52 +02:00
Phillip Seeber 9504a98c32 avogadro2: init at 1.94.0 
avogadro2: code-review suggestions


avogadro2: review comments
 2021-07-27 18:43:15 +02:00
Frederik Rietdijk 62370fb59a Merge remote-tracking branch 'upstream/master' into staging-next 2021-07-26 09:19:44 +02:00
R. RyanTM 4e5b3b49e4 jmol: 14.31.44 -> 14.31.46 2021-07-24 09:22:42 +00:00
github-actions[bot] 5779c9a1dd
Merge staging-next into staging 2021-07-12 18:01:40 +00:00
markuskowa cd55326158
Merge pull request #129662 from sheepforce/cp2k 
CP2K: init at 8.1.0
 2021-07-12 19:28:33 +02:00
Markus Kowalewski 77be900d67
octopus: cleanup derivation 2021-07-12 14:15:05 +02:00
Markus Kowalewski 0a1167fd0b
octopus: 10.3 -> 10.5 2021-07-12 13:31:28 +02:00
Phillip Seeber e503e43a03 cp2k: init at 8.2.0 
cp2k: cleanup/formatting


cp2k: change license


cp2k: remove comment
 2021-07-09 11:27:35 +02:00
Sandro 43b68c4bca dkh: init at 1.2 
Apply suggestions from code review
 2021-07-09 10:40:51 +02:00
R. RyanTM 0e2aad0d3f jmol: 14.31.42 -> 14.31.44 2021-07-04 22:17:25 +00:00
R. RyanTM f32e760b64 gwyddion: 2.58 -> 2.59 2021-07-03 11:56:51 +00:00
R. RyanTM 517fdc1aea jmol: 14.31.41 -> 14.31.42 2021-06-26 04:00:04 +00:00
R. RyanTM f64fb8bd31 jmol: 14.31.39 -> 14.31.41 2021-06-22 19:47:51 -07:00
Johannes Arnold 0d635e2646 element: init at 1.0.0 2021-06-21 00:20:26 +02:00
github-actions[bot] 6d73490cb4
Merge master into staging-next 2021-05-26 01:11:31 +00:00
R. RyanTM cb70ce62ab marvin: 21.3.0 -> 21.9.0 2021-05-23 02:24:31 +00:00
Michael Raskin d0fd8a029d
Merge pull request #123281 from r-ryantm/auto-update/jmol 
jmol: 14.31.38 -> 14.31.39
 2021-05-21 19:42:56 +00:00
Markus Kowalewski 40f276c07d
openmolcas: 20.10 -> 21.02 2021-05-19 13:44:46 +02:00
R. RyanTM ea5ad2b8e0 gwyddion: 2.57 -> 2.58 2021-05-17 11:49:58 -07:00
R. RyanTM 9682a2a496 jmol: 14.31.38 -> 14.31.39 2021-05-16 19:52:36 +00:00
R. RyanTM 4ff0c782a3 jmol: 14.31.36 -> 14.31.38 2021-05-09 20:32:06 +00:00
R. RyanTM 5b7a76e2a6 jmol: 14.31.35 -> 14.31.36 2021-04-29 12:39:03 +00:00
R. RyanTM 3b3f141837 marvin: 21.2.0 -> 21.3.0 2021-03-25 17:58:45 +00:00
R. RyanTM 8ab6893632 jmol: 14.31.34 -> 14.31.35 2021-03-23 11:29:06 +00:00
Sandro 593cc0d5ee
Merge pull request #111224 from r-ryantm/auto-update/gwyddion 
gwyddion: 2.56 -> 2.57
 2021-03-21 05:22:26 +01:00
R. RyanTM 29bf7e2b89 jmol: 14.31.32 -> 14.31.34 2021-03-14 01:06:53 -05:00
R. RyanTM da4b660561 jmol: 14.31.24 -> 14.31.32 2021-03-08 15:48:47 -05:00
Lio李歐 51512d843a
quantum-espresso: enable on darwin 2021-03-03 19:40:47 -08:00
R. RyanTM 4d89f50881 jmol: 14.31.18 -> 14.31.24 2021-02-26 21:10:01 -05:00
R. RyanTM be145107b3 marvin: 21.1.0 -> 21.2.0 2021-02-10 14:38:25 +00:00
AndersonTorres 7e481eed2d chemtool: init at 1.6.14 2021-02-03 08:48:32 -03:00
Markus Kowalewski d23e5ca0b4
openmolcas: fix license 2021-02-01 13:28:51 +01:00
Markus Kowalewski 56bf82e8a1
molden: fix outdated URLs 2021-01-31 18:08:02 +01:00
R. RyanTM 19842bc24d marvin: 20.21.0 -> 21.1.0 2021-01-30 17:14:01 +00:00
R. RyanTM efb1662586 gwyddion: 2.56 -> 2.57 2021-01-29 22:49:53 +00:00
Pavol Rusnak a6ce00c50c
treewide: remove stdenv where not needed 2021-01-25 18:31:47 +01:00
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
Ryan Mulligan 33784b7228
Merge pull request #110086 from r-ryantm/auto-update/marvin 
marvin: 20.20.0 -> 20.21.0
 2021-01-20 23:38:00 -08:00
zowoq 932941b79c treewide: editorconfig fixes 
- remove trailing whitespace
- use spaces for indentation
 2021-01-21 13:29:54 +10:00
R. RyanTM 26dba9209f marvin: 20.20.0 -> 20.21.0 2021-01-20 05:27:37 +00:00
Jonathan Ringer 9bb3fccb5b treewide: pkgs.pkgconfig -> pkgs.pkg-config, move pkgconfig to alias.nix 
continuation of #109595

pkgconfig was aliased in 2018, however, it remained in
all-packages.nix due to its wide usage. This cleans
up the remaining references to pkgs.pkgsconfig and
moves the entry to aliases.nix.

python3Packages.pkgconfig remained unchanged because
it's the canonical name of the upstream package
on pypi.
 2021-01-19 01:16:25 -08:00
Sandro Jäckel 197eace081
avogadro: update maintainers 2021-01-18 00:21:49 +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
github-actions[bot] 433c7b069c
Merge master into staging-next 2021-01-10 01:03:35 +00:00