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openmolcas: 19.11 -> 20.10

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This commit is contained in:
Markus Kowalewski 2020-10-19 14:11:19 +02:00
parent 8b02ff6b8e
commit 2eee4e4eac
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GPG Key ID: 502A248E3FB4FF48
2 changed files with 11 additions and 20 deletions
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14
pkgs/applications/science/chemistry/openmolcas/default.nix
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@ -7,7 +7,7 @@
assert blas.implementation == "openblas" && lapack.implementation == "openblas"; assert blas.implementation == "openblas" && lapack.implementation == "openblas";
let let
version = "19.11"; version = "20.10";
gitLabRev = "v${version}"; gitLabRev = "v${version}";
python = python3.withPackages (ps : with ps; [ six pyparsing ]); python = python3.withPackages (ps : with ps; [ six pyparsing ]);
@ -20,21 +20,13 @@ in stdenv.mkDerivation {
owner = "Molcas"; owner = "Molcas";
repo = "OpenMolcas"; repo = "OpenMolcas";
rev = gitLabRev; rev = gitLabRev;
sha256 = "1wwqhkyyi7pw5x1ghnp83ir17zl5jsj7phhqxapybyi3bmg0i00q"; sha256 = "1w8av44dx5r9yp2xhf9ypdrhappvk984wrd5pa1ww0qv6j2446ic";
}; };
patches = [ patches = [
# Required to handle openblas multiple outputs # Required to handle openblas multiple outputs
./openblasPath.patch ./openblasPath.patch
(fetchpatch { ];
name = "Fix-MPI-INT-size"; # upstream patch, fixes a Fortran compiler error
url = "https://gitlab.com/Molcas/OpenMolcas/commit/860e3350523f05ab18e49a428febac8a4297b6e4.patch";
sha256 = "0h96h5ikbi5l6ky41nkxmxfhjiykkiifq7vc2s3fdy1r1siv09sb";
}) (fetchpatch {
name = "fix-cisandbox"; # upstream patch, fixes a Fortran compiler error
url = "https://gitlab.com/Molcas/OpenMolcas/commit/d871590c8ce4689cd94cdbbc618954c65589393d.patch";
sha256 = "0dgz1w2rkglnis76spai3m51qa72j4bz6ppnk5zmzrr6ql7gwpgg";
})];
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ]; nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
buildInputs = [ buildInputs = [

17
pkgs/applications/science/chemistry/openmolcas/openblasPath.patch
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@ -1,13 +1,12 @@
diff --git a/CMakeLists.txt b/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt
index 055ff8ef..3f60279b 100644 index 276ae4e2..db13e6e3 100644
--- a/CMakeLists.txt --- a/CMakeLists.txt
+++ b/CMakeLists.txt +++ b/CMakeLists.txt
@@ -1436,7 +1436,7 @@ if (LINALG STREQUAL "OpenBLAS") @@ -1507,7 +1507,6 @@ if (LINALG STREQUAL "OpenBLAS")
NAMES openblas NAMES openblas
PATHS ${OPENBLASROOT} PATHS ${OPENBLASROOT}
PATH_SUFFIXES lib PATH_SUFFIXES lib
- NO_DEFAULT_PATH) - NO_DEFAULT_PATH
+ ) )
if (NOT LIBOPENBLAS) if (NOT LIBOPENBLAS)
message (FATAL_ERROR