Merge branch 'it4i-karolina'

g/GROMACS/GROMACS-2020.3-foss-2021a-PLUMED-2.7.2.eb

@@ -11,10 +11,10 @@ description = """
 GROMACS is a versatile package to perform molecular dynamics,
  i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
 
-This is a GPU enabled build, containing both MPI and threadMPI binaries.
+This is a CPU-only build, containing both MPI and threadMPI binaries.
 """
 
-toolchain = {'name': 'foss', 'version': '2020b'}
+toolchain = {'name': 'foss', 'version': '2021a'}
 toolchainopts = {'openmp': True, 'usempi': True}
 
 source_urls = [
@@ -25,7 +25,9 @@ sources = [SOURCELOWER_TAR_GZ]
 patches = [
     'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
     'GROMACS-2019_increase_test_timeout_for_GPU.patch',
-    'GROMACS-2020_add-missing-sync.patch',
+#    'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
+    'GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch',
+#    'GROMACS-2021.3_skip_test_for_plumed.patch',
 ]
 checksums = [
     {'gromacs-2020.3.tar.gz': '903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9'},
@@ -33,40 +35,41 @@ checksums = [
      '406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275'},
     {'GROMACS-2019_increase_test_timeout_for_GPU.patch':
      '0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234'},
-    {'GROMACS-2020_add-missing-sync.patch': '3c9d7017422a722a960d26ad955d7a0f72a1305a6234bcb53851cc62662b96c9'},
+    {'GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch':
+     '89fbb7e2754de45573632c74f53563bb979df9758c949238a35865391d6b53fb'},
 ]
 
 builddependencies = [
-    ('CMake', '3.18.4'),
+    ('CMake', '3.20.1'),
-    ('Ninja', '1.10.1'),
     ('scikit-build', '0.11.1'),
 ]
 
 dependencies = [
-    ('Python', '3.8.6'),
+    ('Python', '3.9.5'),
-    ('SciPy-bundle', '2020.11'),
+    ('SciPy-bundle', '2021.05'),
-    ('networkx', '2.5'),
+    ('networkx', '2.5.1'),
+    ('PLUMED', local_plum_ver),
 ]
 
 
 ignore_plumed_version_check = True
 configopts = '-DGMX_GPU_NB_CLUSTER_SIZE=4 '
 
-exts_defaultclass = 'PythonPackage'
+#exts_defaultclass = 'PythonPackage'
-
+#
-exts_default_options = {
+#exts_default_options = {
-    'source_urls': [PYPI_SOURCE],
+#    'source_urls': [PYPI_SOURCE],
-    'use_pip': True,
+#    'use_pip': True,
-    'download_dep_fail': True,
+#    'download_dep_fail': True,
-    'sanity_pip_check': True,
+#    'sanity_pip_check': True,
-}
+#}
-
+#
-exts_list = [
+#exts_list = [
-    ('gmxapi', '0.2.0', {
+#    ('gmxapi', '0.2.0', {
-        'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
+#        'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
-        'checksums': ['3954bf123da12fc60bcfaeed8263f5e2d3e16e5136c2bb5c8207b20fa7406788'],
+#        'checksums': ['3954bf123da12fc60bcfaeed8263f5e2d3e16e5136c2bb5c8207b20fa7406788'],
-    }),
+#    }),
-]
+#]
 
 modextrapaths = {
     'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',

o/OpenMolcas/OpenMolcas-22.06-increase_MxShll.patch

@@ -0,0 +1,12 @@
+diff -ruN OpenMolcas-v22.06.orig/src/Include/Molcas.fh OpenMolcas-v22.06/src/Include/Molcas.fh
+--- OpenMolcas-v22.06.orig/src/Include/Molcas.fh	2023-01-03 08:39:47.368839000 +0100
++++ OpenMolcas-v22.06/src/Include/Molcas.fh	2023-01-03 08:41:44.103750000 +0100
+@@ -14,7 +14,7 @@
+       Integer, Parameter :: mxroot = 600
+       Integer, Parameter :: mxNemoAtom = 200
+       Integer, Parameter :: Mxdbsc=1000
+-      Integer, Parameter :: MxShll=1000
++      Integer, Parameter :: MxShll=2000
+ #else
+       Integer, Parameter :: mxAtom = 6
+       Integer, Parameter :: mxroot = 2

o/OpenMolcas/OpenMolcas-22.06-intel-2022a.eb

@@ -0,0 +1,55 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'OpenMolcas'
+version = '22.06'
+
+homepage = "https://gitlab.com/Molcas/OpenMolcas"
+description = "OpenMolcas is a quantum chemistry software package"
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
+sources = ["OpenMolcas-v%(version)s.tar.gz"]
+patches = [
+    'OpenMolcas-21.06_mcpdft_deps.patch',
+    'OpenMolcas-22.06-increase_MxShll.patch',
+]
+checksums = [
+    {'OpenMolcas-v22.06.tar.gz': '45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d'},
+    {'OpenMolcas-21.06_mcpdft_deps.patch': '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a'},
+    {'OpenMolcas-22.06-increase_MxShll.patch': 'e2588bca3d60f0681f6569aedb287166cead3934f02bc41f8daa9ede8dad98e8'},
+]
+
+builddependencies = [('CMake', '3.23.1')]
+
+dependencies = [
+    ('GlobalArrays', '5.8.1'),
+    ('HDF5', '1.12.2'),
+    ('Python', '3.10.4'),
+]
+
+build_shared_libs = True
+
+preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
+configopts = '-DLINALG=MKL -DMKLROOT=$MKLROOT '
+configopts += '-DMPI=ON -DOPENMP=ON -DGA=ON '
+configopts += '-DTOOLS=ON -DFDE=ON'
+
+modextrapaths = {'PATH': ''}
+modextravars = {
+    'MOLCAS': '%(installdir)s',
+    'MOLCAS_DRIVER': '%(installdir)s/pymolcas',
+    'MOLCAS_SOURCE': '%(installdir)s',
+}
+
+sanity_check_paths = {
+    'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,
+              'sbin/help_basis', 'pymolcas'],
+    'dirs': ['data/', 'basis_library/'],
+}
+
+moduleclass = 'chem'