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163 commits

Author SHA1 Message Date
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molden: fix outdated URLs 2021-01-31 18:08:02 +01:00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
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
Timo Kaufmann 9aab32b51c
Merge pull request #92796 from r-ryantm/auto-update/jmol 
jmol: 14.31.0 -> 14.31.2
 2020-07-09 18:43:50 +02:00
R. RyanTM 46e8ec7927 jmol: 14.31.0 -> 14.31.2 2020-07-09 14:44:34 +00:00
R. RyanTM 02fe1ec6ec gwyddion: 2.55 -> 2.56 2020-07-07 10:11:50 -07:00
R. RyanTM c0ebe721a9 marvin: 20.13.0 -> 20.15.0 2020-07-05 15:06:16 +00:00
Ryan Mulligan d456800b17
Merge pull request #90045 from r-ryantm/auto-update/marvin 
marvin: 20.12.0 -> 20.13.0
 2020-06-10 06:01:10 -07:00
R. RyanTM 0f890be404 marvin: 20.12.0 -> 20.13.0 2020-06-10 12:01:26 +00:00
R. RyanTM c04e2c41ca jmol: 14.30.2 -> 14.31.0 2020-06-10 03:50:47 +00:00
Markus Kowalewski 5dbe275aac
molden: 6.2 -> 6.3 2020-06-06 23:41:01 +02:00
R. RyanTM f4e01832ed marvin: 20.10.0 -> 20.12.0 2020-05-27 12:11:37 -07:00
R. RyanTM bdcefc1053 marvin: 20.9.0 -> 20.10.0 2020-05-06 23:16:23 -07:00
Matthew Bauer ff2f2644f8 blas,lapack: use isILP64 instead of is64bit 
This is a better name since we have multiple 64-bit things that could
be referred to.

LP64  : integer=32, long=64, pointer=64
ILP64 : integer=64, long=64, pointer=64
 2020-04-20 16:02:43 -05:00