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molden: fix outdated URLs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
Markus Kowalewski
14caa4b2bf
octopus: 10.0 -> 10.3
2021-01-09 16:32:49 +01:00
Markus Kowalewski
0961d5b998
octopus: update licenses
2021-01-09 16:32:49 +01:00
Frederik Rietdijk
b20838eb4a
Merge staging-next into staging
2021-01-04 20:51:32 +01:00
markuskowa
d480c86858
Merge pull request #107223 from markuskowa/upd-qe
...
quantum-espresso: 6.5 -> 6.6
2021-01-04 14:33:37 +01:00
Ben Siraphob
3ae5e6ce03
treewide: remove enableParallelBuilding = true if using cmake
2021-01-03 18:37:40 +07:00
Markus Kowalewski
1ba79ed57f
openmolcas: set platform to x86-64-linux
...
This is the main development platforms. Others are not
officially supported.
2020-12-26 16:58:58 +01:00
Markus Kowalewski
c3fadb95f4
openmolcas: fix fallout from #83888
...
Removed non-functional lines.
Openmolcas does not build with the blas/lapack switching mechanism
2020-12-26 01:55:46 +01:00
Markus Kowalewski
7139a58f50
quantum-espresso: 6.5 -> 6.6
2020-12-19 21:14:40 +01:00
Markus Kowalewski
e90cff90f1
openmolcas: fix hash
2020-11-30 23:05:14 +01:00
R. RyanTM
e5f757954a
jmol: 14.31.17 -> 14.31.18
2020-11-28 06:51:19 +00:00
Timo Kaufmann
e04721b289
Merge pull request #104083 from timokau/sage-maintainers-team
...
maintainers: create sage team
2020-11-19 19:20:49 +01:00
R. RyanTM
5a4772e260
marvin: 20.19.0 -> 20.20.0
2020-11-18 21:03:39 +00:00
Timo Kaufmann
ff8338343b
maintainers: create sage team
...
Maintaining all the packages whose updates might break some aspect of
sage.
For reference:
https://github.com/NixOS/nixpkgs/pull/103810#issuecomment-727536510
2020-11-18 21:27:37 +01:00
R. RyanTM
dd8591d752
jmol: 14.31.14 -> 14.31.17
2020-11-13 22:05:46 +00:00
Ryan Mulligan
4ee1f7bc2c
Merge pull request #102582 from r-ryantm/auto-update/marvin
...
marvin: 20.17.0 -> 20.19.0
2020-11-03 14:56:38 -08:00
R. RyanTM
aea6594c69
marvin: 20.17.0 -> 20.19.0
2020-11-03 04:38:29 +00:00
R. RyanTM
3d40283367
jmol: 14.31.3 -> 14.31.14
2020-11-02 12:07:07 +00:00
Markus Kowalewski
2eee4e4eac
openmolcas: 19.11 -> 20.10
2020-10-19 14:13:08 +02:00
Markus Kowalewski
8b02ff6b8e
openmolcas: fix build w.r.t. openblas
...
Fall out from switching openblas over to multiple outputs:
https://github.com/NixOS/nixpkgs/pull/98337
2020-10-19 14:00:48 +02:00
R. RyanTM
0765b507f9
jmol: 14.31.2 -> 14.31.3
2020-09-23 23:36:41 -07:00
R. RyanTM
ee4c871ecd
marvin: 20.16.0 -> 20.17.0
2020-08-26 12:52:34 +00:00
Rohit Goswami
620f9049ae
d-seams: init at 1.0.1
2020-08-15 19:36:04 +00:00
Ryan Mulligan
ea39525ae7
Merge pull request #94779 from r-ryantm/auto-update/marvin
...
marvin: 20.15.0 -> 20.16.0
2020-08-09 12:45:42 -07:00
Markus Kowalewski
6c2f1e7f6b
octopus: 9.2 -> 10.0
2020-08-07 12:53:54 +02:00
R. RyanTM
4e6f70eaf8
marvin: 20.15.0 -> 20.16.0
2020-08-06 10:10:49 +00:00
