From ebd308609782f00cbde044dfbe7fa75685348f17 Mon Sep 17 00:00:00 2001
From: Thomas Mueller <th.mueller@fz-juelich.de>
Date: Fri, 11 Aug 2023 13:03:46 +0200
Subject: [PATCH] updated for open source MIT version of CPMD
---
Custom_EasyBlocks/cpmd.py | 32 +++++++++++++++++++++-----------
1 file changed, 21 insertions(+), 11 deletions(-)
diff --git a/Custom_EasyBlocks/cpmd.py b/Custom_EasyBlocks/cpmd.py
index 25b382968..8885f4b26 100644
--- a/Custom_EasyBlocks/cpmd.py
+++ b/Custom_EasyBlocks/cpmd.py
@@ -36,7 +36,8 @@ EasyBuild support for building and installing CPMD, implemented as an easyblock
#the pseudo-fix is to remove installdir/obj as postinstallcmds from the easyconfig file
#the documentation was missing and is now added in a somewhat weird procedure
#to the builddir and subsequently copied to the installdir/doc via postinstallcmds from the easyconfig file
-#the hybrid MPI/OMP version can solely installed through the openmp toolchain option
+#the hybrid version is installed via prefix_opt = '-omp -DEST=' independent of toolchain options in easyconfig file
+#
#the cuda implementation is ignored
#
@@ -68,6 +69,7 @@ class EB_CPMD(ConfigureMake):
"""Custom easyconfig parameters for CPMD."""
extra_vars = {
'base_configuration': [None, "Base configuration from which to start (file name)", CUSTOM],
+ 'MIT' : [None, "Open-Source Version of CPMD (MIT licence)",CUSTOM],
}
return ConfigureMake.extra_options(extra_vars)
@@ -89,7 +91,12 @@ class EB_CPMD(ConfigureMake):
config_file_candidates = []
for confdirname in ["configure", "CONFIGURE"]:
- config_file_prefix = os.path.join(self.builddir, "CPMD", confdirname)
+ if self.cfg['MIT']:
+ cpmdname = 'CPMD-%s' % self.version
+ else:
+ cpmdname = 'CPMD'
+
+ config_file_prefix = os.path.join(self.builddir, cpmdname , confdirname)
if os.path.isdir(config_file_prefix):
break
else:
@@ -149,6 +156,8 @@ class EB_CPMD(ConfigureMake):
(r"^(\s*CC=.*)", r"#\1"),
(r"^(\s*FC=.*)", r"#\1"),
(r"^(\s*LD)=.*", r"\1='$(FC)'"),
+ (r" -openmp ", r" -qopenmp "),
+ (r"-mkl=", r"-qmkl="),
])
except IOError as err:
raise EasyBuildError("Failed to patch %s: %s", selected_base_config, err)
@@ -174,8 +183,8 @@ class EB_CPMD(ConfigureMake):
options = [self.cfg['configopts']]
# enable OpenMP support if desired
- if self.toolchain.options.get('openmp', None) and LooseVersion(self.version) >= LooseVersion('4.0'):
- options.append("-omp")
+# if self.toolchain.options.get('openmp', None) and LooseVersion(self.version) >= LooseVersion('4.0'):
+# options.append("-omp")
# This "option" has to come last as it's the chief argument, coming after
# all flags and so forth.
@@ -240,11 +249,12 @@ class EB_CPMD(ConfigureMake):
if preproc_flag is None:
preproc_flag = ''
+# do not use default='None' for CPPFLAGS
apply_regex_substitutions(makefile, [
- (r"^(\s*CPPFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('CPPFLAGS'))),
- (r"^(\s*CFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('CFLAGS'))),
- (r"^(\s*FFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('FFLAGS'))),
- (r"^(\s*LFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('LDFLAGS'))),
+ (r"^(\s*CPPFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('CPPFLAGS',' '))),
+ (r"^(\s*CFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('CFLAGS',' '))),
+ (r"^(\s*FFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('FFLAGS',' '))),
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('LDFLAGS',' '))),
# Allow to define own XFLAGS
(r"# CPPFLAGS =", r"CPPFLAGS +="),
@@ -259,14 +269,14 @@ class EB_CPMD(ConfigureMake):
])
if self.toolchain.options.get('openmp', None):
apply_regex_substitutions(makefile, [
- (r"^(\s*LFLAGS\s*=.*)", r"\1 {0} {1}".format(os.getenv('LIBLAPACK_MT'), os.getenv('LIBBLAS_MT')))
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0} {1}".format(os.getenv('LIBLAPACK_MT',' '), os.getenv('LIBBLAS_MT',' ')))
])
else:
apply_regex_substitutions(makefile, [
- (r"^(\s*LFLAGS\s*=.*)", r"\1 {0} {1}".format(os.getenv('LIBLAPACK'), os.getenv('LIBBLAS')))
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0} {1}".format(os.getenv('LIBLAPACK',' '), os.getenv('LIBBLAS',' ')))
])
apply_regex_substitutions(makefile, [
- (r"^(\s*LFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('LIBFFT'))),
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('LIBFFT',' '))),
])
if get_software_root('imkl'):
--
GitLab