Merge branch 'CPMD-4.3' into '2023'

added CPMD-4.3 intelpara

See merge request software-team/easybuild!1654

Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a.eb

+name = 'CPMD'
+version = '4.3'
+
+homepage = 'http://cpmd.org'
+description = """The CPMD code is a parallelized plane wave / pseudopotential
+implementation of Density Functional Theory, particularly designed for
+ab-initio molecular dynamics.
+"""
+
+toolchain = {'name': 'intel-para', 'version': '2022a'}
+toolchainopts = {'usempi': True}
+
+# This package requires registration prior to download. Having registered,
+# you can download the source code from http://cpmd.org/download, then put
+# it in your local sources directory.
+sources = [
+    '%(namelower)s-v%(version)s.tar.gz',
+    'pseudo-extlib.tar.gz',
+    'pseudo_std.tar.gz',
+    'pseudo_vdb.tar.gz',
+    'cpmd4.3_manual.pdf'
+]
+
+# the cpmd.py post-cleanup of the results of the configure step 
+# is rather error-prone
+
+# These	patches	are on the source directory, not on the	git repo, as they come from CPMD
+patches = [
+    '%(namelower)s-v%(version)s-4612.patch',
+    '%(namelower)s-v%(version)s-4615.patch',
+    '%(namelower)s-v%(version)s-4616.patch',
+    '%(namelower)s-v%(version)s-4621.patch',
+    '%(namelower)s-v%(version)s-4624.patch',
+    'cppflags.patch',
+    '%(namelower)s-v%(version)s-config.patch'
+]
+
+checksums = [
+    '4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4',
+    '547f9b96b3b0bc7578d4682ec7c7040303d8b6ccaa34f8dafdfdb528818071be',
+    '0de6e6b465f91e12988e9869039f490b65dab1508615c4b008012989548b96c2',
+    '56c4f5d5b4c1ca1923c169fa6cabaddfae11f0ae897dd5cdc4aedff1b0c2b864',
+    '2bfe01db05df1cb21cc8eae500da92b7744c786beeef25e6b2c86116ffc2e135',
+    '3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915',
+    '5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb',
+    'ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4',
+    '2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca',
+    '0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53',
+    '36c57801d5643c5e07f81ce7d4e973ae2e3100fb61220bccbbe4de3629c20d8c',
+    '45719bf7ca0c567c9c78b3f23201976fceda565d47fea2d1bc998b72fdc53caa'
+]
+
+prefix_opt = '-DEST='
+
+postinstallcmds = [
+    'rm -rf %(installdir)s/obj',
+    'mkdir %(installdir)s/doc',
+    'cp %(builddir)s/cpmd4.3_manual.pdf %(installdir)s/doc'
+]
+
+group = "cpmd"
+
+sanity_check_paths = {
+    'files': ['bin/cpmd.x', 'lib/libcpmd.a'],
+    'dirs': ['bin', 'lib'],
+}
+
+modloadmsg = 'MPI-Version: cpmd.x \n'
+modloadmsg += '\n'
+modloadmsg += 'NOTE: This software is restricted to members of the group cpmd\n'
+
+moduleclass = 'chem'

Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022ahybrid.eb

+name = 'CPMD'
+version = '4.3'
+versionsuffix = 'hybrid'
+
+homepage = 'http://cpmd.org'
+description = """The CPMD code is a parallelized plane wave / pseudopotential
+implementation of Density Functional Theory, particularly designed for
+ab-initio molecular dynamics.
+"""
+
+
+toolchain = {'name': 'intel-para', 'version': '2022a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+# This package requires registration prior to download. Having registered,
+# you can download the source code from http://cpmd.org/download, then put
+# it in your local sources directory.
+sources = [
+    '%(namelower)s-v%(version)s.tar.gz',
+    'pseudo-extlib.tar.gz',
+    'pseudo_std.tar.gz',
+    'pseudo_vdb.tar.gz',
+    'cpmd4.3_manual.pdf'
+]
+
+# These	patches	are on the source directory, not on the	git repo, as they come from CPMD
+patches = [
+    '%(namelower)s-v%(version)s-4612.patch',
+    '%(namelower)s-v%(version)s-4615.patch',
+    '%(namelower)s-v%(version)s-4616.patch',
+    '%(namelower)s-v%(version)s-4621.patch',
+    '%(namelower)s-v%(version)s-4624.patch',
+    'cppflags.patch',
+    '%(namelower)s-v%(version)s-config.patch'
+]
+
+checksums = [
+    '4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4',
+    '547f9b96b3b0bc7578d4682ec7c7040303d8b6ccaa34f8dafdfdb528818071be',
+    '0de6e6b465f91e12988e9869039f490b65dab1508615c4b008012989548b96c2',
+    '56c4f5d5b4c1ca1923c169fa6cabaddfae11f0ae897dd5cdc4aedff1b0c2b864',
+    '2bfe01db05df1cb21cc8eae500da92b7744c786beeef25e6b2c86116ffc2e135',
+    '3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915',
+    '5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb',
+    'ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4',
+    '2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca',
+    '0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53',
+    '36c57801d5643c5e07f81ce7d4e973ae2e3100fb61220bccbbe4de3629c20d8c',
+    '45719bf7ca0c567c9c78b3f23201976fceda565d47fea2d1bc998b72fdc53caa'
+]
+
+prefix_opt = '-omp -DEST='
+
+postinstallcmds = [
+    'rm -rf %(installdir)s/obj',
+    'mkdir %(installdir)s/doc',
+    'cp %(builddir)s/cpmd4.3_manual.pdf %(installdir)s/doc'
+]
+
+group = "cpmd"
+
+sanity_check_paths = {
+    'files': ['bin/cpmd.x', 'lib/libcpmd.a'],
+    'dirs': ['bin', 'lib'],
+}
+
+modloadmsg = 'MPI-Version: cpmd.x \n'
+modloadmsg += '\n'
+modloadmsg += 'NOTE: This software is restricted to members of the group cpmd\n'
+
+moduleclass = 'chem'