diff --git a/Custom_EasyBlocks/cp2k.py b/Custom_EasyBlocks/cp2k.py
index 9ad3c7b7a33fdfea61e3047266037cc6bf444458..f2901e2f18590d898c1bbdcfa110aac9ce597404 100644
--- a/Custom_EasyBlocks/cp2k.py
+++ b/Custom_EasyBlocks/cp2k.py
@@ -129,14 +129,18 @@ class EB_CP2K(EasyBlock):
self.cfg['type'], known_types)
self.log.info("initial start_dir %s" %self.cfg['start_dir'])
cpstring="cp -r %s../dbcsr-%s/* %sexts/dbcsr/" %(self.cfg['start_dir'],self.cfg['dbcsr_version'],self.cfg['start_dir'])
- cpstringb="cp -r %s../dbcsr-%s/.cp2k %sexts/dbcsr/" %(self.cfg['start_dir'],self.cfg['dbcsr_version'],self.cfg['start_dir'])
+ if self.cfg['dbcsr_version'] == '2.1.0':
+ cpstringb="cp -r %s../dbcsr-%s/.cp2k %sexts/dbcsr/" %(self.cfg['start_dir'],self.cfg['dbcsr_version'],self.cfg['start_dir'])
+
vorbis="cd %s../libvori%s/ && mkdir build && cd build && cmake .. && gmake && cp libvori.a %s/ " %(self.cfg['start_dir'],self.cfg['libvori_version'], self.cfg['start_dir'])
# run_cmd(cpstring)
self.log.info(cpstring)
- self.log.info(cpstringb)
+# self.log.info(cpstringb)
self.log.info(vorbis)
os.system(cpstring)
- os.system(cpstringb)
+ if self.cfg['dbcsr_version'] == '2.1.0':
+ os.system(cpstringb)
+
os.system(vorbis)
# correct start dir, if needed
diff --git a/Golden_Repo/c/CP2K/CP2K-9.1.0-intel-para-2021b.eb b/Golden_Repo/c/CP2K/CP2K-9.1.0-intel-para-2021b.eb
new file mode 100644
index 0000000000000000000000000000000000000000..e08318690be8f51bf213859569437d9d964094b3
--- /dev/null
+++ b/Golden_Repo/c/CP2K/CP2K-9.1.0-intel-para-2021b.eb
@@ -0,0 +1,95 @@
+name = 'CP2K'
+version = '9.1.0'
+
+homepage = 'http://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials.
+ The default eigensolver is set to Scalapack. This setting can be overridden by specifiying
+ PREFERRED_DIAG_LIBRARY ELPA in the global section of the cp2k input. Note, that application-dependent
+ - in particular for small basis sizes - the use of the ELPA eigensolver library can cause dead-locks:
+ the program might be killed with a corresponding message from the MPI library ( parastation mpi)
+ or even hang (openmpi). The user is advised to check whether the particular application is prone to
+ deadlocks if ELPA is switched on.
+ The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included
+ (https://brehm-research.de/voronoi, https://brehm-research.de/bqb).
+ Tree-Monte-Carlo is disfunctional; this is the hybrid MPI/OpenMP version of CP2K.
+"""
+
+toolchain = {'name': 'intel-para', 'version': '2021b'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+# which dbcsr_version
+dbcsr_version = '2.2.0'
+local_libvori_version = '-210412'
+
+sources = [
+ 'v%(version)s.tar.gz',
+ 'v%s.tar.gz' % dbcsr_version,
+ 'libvori%s.tar.gz' % local_libvori_version,
+]
+source_urls = [
+ 'https://github.com/cp2k/cp2k/archive/',
+ 'https://github.com/cp2k/dbcsr/archive/'
+]
+
+patches = [
+ 'CP2K-9.1_fftw3_lib.patch',
+ 'CP2K-9.1_elpa.patch',
+ 'CP2K-9.1_dbcsr.patch',
+]
+
+checksums = [
+ 'e0cd859e506435a38454eeaaa3bc2c1656ffd5d22698062957c84f8b4f426126',
+ '96ce3c630b78529b9cf063b6d710a682a9c6702a6e74d642e7f469d754f954a5',
+ '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac',
+ '1b7674b0046d329f9913ed99e92b53481e878a04a4856c817228d4816d0ea624',
+ '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d',
+ 'c480c46d31290056079f6a9d5fa17454d34169d1a7850af22378dd794257c3b7'
+]
+
+dependencies = [
+ ('ELPA', '2021.11.001'),
+ ('Libint', '2.7.0-beta.6', '_cp2k_lmax5', ('intel-compilers', '2021.4.0')),
+ ('libxsmm', '1.16.3', '', ('intel-compilers', '2021.4.0')),
+ ('libxc', '5.1.7', '', ('intel-compilers', '2021.4.0')),
+ ('FFTW', '3.3.10'),
+ ('PLUMED', '2.7.2'),
+]
+
+builddependencies = [
+ ('flex', '2.6.4'),
+ ('Bison', '3.7.6'),
+ ('CMake', '3.21.1'),
+ ('Python', '3.9.6', '', ('GCCcore', '11.2.0')),
+]
+
+
+# Add PLUMED support
+plumed = True
+
+# Disable CUDA
+cuda = False
+
+# explicit unrolled loops up to __MAX_CONTR, 4 gives excessive compiler times
+configopts = '-D__MAX_CONTR=3'
+
+# popt or psmp
+type = 'psmp'
+
+# run tests separately (2 nodes of juwels approx 1 hour)
+runtest = False
+
+
+# additional DFLAGS
+extradflags = '-D__MKL -D__LIBVORI'
+
+# regression test reports failures
+ignore_regtest_fails = False
+
+modextravars = {
+ 'CP2K_DATA_DIR': '%(installdir)s/data',
+}
+
+moduleclass = 'chem'
diff --git a/Golden_Repo/c/CP2K/CP2K-9.1.0-iomkl-2021b.eb b/Golden_Repo/c/CP2K/CP2K-9.1.0-iomkl-2021b.eb
new file mode 100644
index 0000000000000000000000000000000000000000..31d4e101108b8a7747e055cc4c5f7f3bf68f9dc3
--- /dev/null
+++ b/Golden_Repo/c/CP2K/CP2K-9.1.0-iomkl-2021b.eb
@@ -0,0 +1,95 @@
+name = 'CP2K'
+version = '9.1.0'
+
+homepage = 'http://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials.
+ The default eigensolver is set to Scalapack. This setting can be overridden by specifiying
+ PREFERRED_DIAG_LIBRARY ELPA in the global section of the cp2k input. Note, that application-dependent
+ - in particular for small basis sizes - the use of the ELPA eigensolver library can cause dead-locks:
+ the program might be killed with a corresponding message from the MPI library ( parastation mpi)
+ or even hang (openmpi). The user is advised to check whether the particular application is prone to
+ deadlocks if ELPA is switched on.
+ The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included
+ (https://brehm-research.de/voronoi, https://brehm-research.de/bqb).
+ Tree-Monte-Carlo is disfunctional; this is the hybrid MPI/OpenMP version of CP2K.
+"""
+
+toolchain = {'name': 'iomkl', 'version': '2021b'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+# which dbcsr_version
+dbcsr_version = '2.2.0'
+local_libvori_version = '-210412'
+
+sources = [
+ 'v%(version)s.tar.gz',
+ 'v%s.tar.gz' % dbcsr_version,
+ 'libvori%s.tar.gz' % local_libvori_version,
+]
+source_urls = [
+ 'https://github.com/cp2k/cp2k/archive/',
+ 'https://github.com/cp2k/dbcsr/archive/'
+]
+
+patches = [
+ 'CP2K-9.1_fftw3_lib.patch',
+ 'CP2K-9.1_elpa.patch',
+ 'CP2K-9.1_dbcsr.patch',
+]
+
+checksums = [
+ 'e0cd859e506435a38454eeaaa3bc2c1656ffd5d22698062957c84f8b4f426126',
+ '96ce3c630b78529b9cf063b6d710a682a9c6702a6e74d642e7f469d754f954a5',
+ '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac',
+ '1b7674b0046d329f9913ed99e92b53481e878a04a4856c817228d4816d0ea624',
+ '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d',
+ 'c480c46d31290056079f6a9d5fa17454d34169d1a7850af22378dd794257c3b7'
+]
+
+dependencies = [
+ ('ELPA', '2021.11.001'),
+ ('Libint', '2.7.0-beta.6', '_cp2k_lmax5', ('intel-compilers', '2021.4.0')),
+ ('libxsmm', '1.16.3', '', ('intel-compilers', '2021.4.0')),
+ ('libxc', '5.1.7', '', ('intel-compilers', '2021.4.0')),
+ ('FFTW', '3.3.10'),
+ ('PLUMED', '2.7.2'),
+]
+
+builddependencies = [
+ ('flex', '2.6.4'),
+ ('Bison', '3.7.6'),
+ ('CMake', '3.21.1'),
+ ('Python', '3.9.6', '', ('GCCcore', '11.2.0')),
+]
+
+
+# Add PLUMED support
+plumed = True
+
+# Disable CUDA
+cuda = False
+
+# explicit unrolled loops up to __MAX_CONTR, 4 gives excessive compiler times
+configopts = '-D__MAX_CONTR=3'
+
+# popt or psmp
+type = 'psmp'
+
+# run tests separately (2 nodes of juwels approx 1 hour)
+runtest = False
+
+
+# additional DFLAGS
+extradflags = '-D__MKL -D__LIBVORI'
+
+# regression test reports failures
+ignore_regtest_fails = False
+
+modextravars = {
+ 'CP2K_DATA_DIR': '%(installdir)s/data',
+}
+
+moduleclass = 'chem'