Phillip Seeber
2a876140a8
openmolcas: 23.10 -> 24.02
2024-02-20 10:41:51 +01:00
Weijia Wang
11a28beb53
openmolcas: bump boost version
2024-02-15 07:57:44 +01:00
Phillip Seeber
9ad625fdfa
openmolcas: fix pyparsing >= 3.11 compatibility
2024-01-22 15:09:57 +01:00
Vincenzo Mantova
d589dcc0e9
openmolcas: replace texlive.combined.scheme-minimal with texliveMinimal
2023-11-05 11:56:03 +00:00
Phillip Seeber
b36fb3932c
openmolcas: 23.06 -> 23.10
2023-10-19 15:23:43 +02:00
Markus Kowalewski
425afd6755
openmolcas: use getDev to pickup libxc includes
...
fix for split output of libxc ef2d57ee1c
2023-10-03 13:56:57 +02:00
Phillip Seeber
eacf49d19e
openmolcas: enable dmrg and nevpt2 support
2023-08-03 17:34:32 +02:00
Markus Kowalewski
a9d8ac0b1e
openmolcas: fix hash
2023-06-19 15:11:32 +02:00
Markus Kowalewski
cb5504b21c
openmolcas: 23.02 -> 23.06
2023-06-17 22:38:08 +02:00
Markus Kowalewski
545b5d04f4
openmolcas: 22.10 -> 23.02
2023-03-17 13:33:41 +01:00
Markus Kowalewski
bd5597dce4
openmolcas: 22.06 -> 22.10
2022-10-23 18:06:56 +02:00
Markus Kowalewski
432ddab26f
openmolcas: 22.02 -> 22.06
2022-06-17 13:49:13 +02:00
Markus Kowalewski
45083c5d1d
openmolcas: 21.10 -> 22.02
...
* make MPI optional instead of default
* allow optional MKL build/switch wrapped BLAS interface
2022-05-13 17:06:11 +02:00
Phillip Seeber
c810f7befc
openmolcas: 20.06 -> 20.10
2021-11-12 11:52:30 +01:00
Markus Kowalewski
eecadd3f3b
openmolcas: move gfortran to nativeBuildInputs
2021-09-03 13:33:31 +02:00
Markus Kowalewski
d26039d43b
openmolcas: 21.02 -> 21.06
2021-08-05 13:18:28 +02:00
Markus Kowalewski
40f276c07d
openmolcas: 20.10 -> 21.02
2021-05-19 13:44:46 +02:00
Markus Kowalewski
d23e5ca0b4
openmolcas: fix license
2021-02-01 13:28:51 +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
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
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
e90cff90f1
openmolcas: fix hash
2020-11-30 23:05:14 +01:00
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
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
Markus Kowalewski
a74b248f06
openmolcas: 18.09 -> 19.11
2020-01-07 15:36:59 +01:00
volth
c814d72b51
treewide: name -> pname
2019-08-17 10:54:38 +00:00
volth
f3282c8d1e
treewide: remove unused variables ( #63177 )
...
* treewide: remove unused variables
* making ofborg happy
2019-06-16 19:59:05 +00:00
markuskowa
6f6222c40f
openmolcas: 20180529 -> 18.09 ( #47410 )
2018-09-27 10:47:02 +02:00
Markus Kowalewski
484473b184
openmolcas: init at 20180529
2018-08-02 10:18:17 +02:00
