modified: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb

new file: c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb new file: d/deepdiff/deepdiff-4.0.6-Py-3.6.eb new file: g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb new file: h/HDF5/HDF5-1.10.6-intel-2017c.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb new file: o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb new file: o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb new file: p/PSI4/PSI4-1.3.2_fix_cmake_release.patch new file: p/pint/Pint-0.11-Py-3.6.eb new file: p/pluggy/pluggy-0.13.1-Py-3.6.eb new file: p/pydantic/pydantic-1.4-Py-3.6.eb new file: p/pyparsing/pyparsing-2.2.0-Py-3.7.eb new file: p/pytest/pytest-5.3.5-Py-3.6.eb new file: v/Valgrind/Valgrind-3.15.0-intel-2017c.eb
2025-04-07 15:32:11 +01:00 · 2020-03-02 10:24:47 +01:00 · 2020-03-02 10:24:47 +01:00 · 1c17ee3f13
commit 1c17ee3f13
parent 66a8611dd5
17 changed files with 497 additions and 3 deletions
--- a/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb
+++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb
@ -19,7 +19,7 @@ builddependencies = [
 ]

 dependencies = [
-    ('HDF5', '1.10.4')
+    ('HDF5', '1.10.6', '-parallel')
 ]

 pretestopts = 'export OMP_NUM_THREADS=1 && '
--- a/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb
+++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb
@ -0,0 +1,35 @@
+# IT4Innovations 2020
+
+easyblock = 'CMakeMake'
+
+name = 'CheMPS2'
+version = '1.8.9'
+
+homepage = 'https://github.com/SebWouters/CheMPS2'
+description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
+density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.16.2', '', True)
+]
+
+dependencies = [
+    ('HDF5', '1.10.6', '-parallel')
+]
+
+pretestopts = 'export OMP_NUM_THREADS=1 && '
+runtest = 'test'
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
+    'dirs': ['include/chemps2']
+}
+
+moduleclass = 'chem'
--- a/d/deepdiff/deepdiff-4.0.6-Py-3.6.eb
+++ b/d/deepdiff/deepdiff-4.0.6-Py-3.6.eb
@ -0,0 +1,20 @@
+# IT4Innovations 2019
+
+easyblock = "PythonPackage"
+name = 'deepdiff'
+version = '4.0.6'
+
+homepage = 'https://pypi.org/project/deepdiff/'
+description = 'Python 2 and 3 local_compatibility library.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = ['https://files.pythonhosted.org/packages/19/6e/47b8ec63a0dea28c7d59e8cfadc4ea11c53ee156100bf42fd63d92f32e65/']
+sources = ['deepdiff-%(version)s.tar.gz']
+
+sanity_check_paths = {
+    'dirs': [],
+    'files': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'
--- a/g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb
+++ b/g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb
@ -0,0 +1,40 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+name = 'GlobalArrays'
+version = '5.7'
+
+homepage = 'http://hpc.pnl.gov/globalarrays'
+description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/GlobalArrays/ga/releases/download/']
+sources = ['v%(version)s/ga-%(version)s.tar.gz']
+
+# patch for bugs on v5.7 causing errors on NWChem
+patches = [
+    'GlobalArrays-v5.7_ga_diag_std.patch',             # fix bug ga_diag_std https://github.com/GlobalArrays/ga/pull/101
+    'GlobalArrays-v5.7-intel-2018b-MKL_issue.patch',   # fix MKL issue https://github.com/GlobalArrays/ga/pull/122
+]
+
+checksums = [
+    '3ed1ab47adfda7bceb7beca12fc05a2e1631732f0e55bbaf9036dad4e3da4774',
+    '8049543e6442e13acb54cb4afd9a6ad78102864b2ef138ad9f4b1a45bd0666bb',  # GlobalArrays-v5.7_ga_diag_std.patch
+    'e5b9fff47d471b3552b167b82153f8f1fd6406c52e39a11b693cb9c4bf12645e',  # GlobalArrays-v5.7-intel-2018b-MKL_issue.patch
+]
+
+configopts = ' --with-mpi --enable-i8'
+configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
+configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"'
+
+# select armci network as (Comex) MPI-1 two-sided
+configopts += ' --with-mpi-ts'
+
+sanity_check_paths = {
+    'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a', 'lib/libcomex.a', 'lib/libga.a'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'
--- a/h/HDF5/HDF5-1.10.6-intel-2017c.eb
+++ b/h/HDF5/HDF5-1.10.6-intel-2017c.eb
@ -0,0 +1,25 @@
+# IT4Innovations 2020
+
+name = 'HDF5'
+version = '1.10.6'
+versionsuffix = '-parallel'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [
+    'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+
+configopts = '--enable-fortran --enable-cxx'
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+    ('Szip', '2.1', '', True),
+]
+
+moduleclass = 'data'
--- a/h/HDF5/HDF5-1.10.6-intel-2020a.eb
+++ b/h/HDF5/HDF5-1.10.6-intel-2020a.eb
@ -2,6 +2,7 @@

 name = 'HDF5'
 version = '1.10.6'
+versionsuffix = '-parallel'

 homepage = 'http://www.hdfgroup.org/HDF5/'
 description = """HDF5 is a unique technology suite that makes possible the management of
@ -14,6 +15,8 @@ source_urls = [
    'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
 sources = [SOURCELOWER_TAR_GZ]

+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
+
 dependencies = [
    ('zlib', '1.2.11', '', True),
    ('Szip', '2.1', '', True),
--- a/o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb
+++ b/o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb
@ -0,0 +1,66 @@
+# IT4Innovations 2020
+
+easyblock = 'CMakeMake'
+name = 'OpenMolcas'
+version = '18.09'
+versionsuffix = '-Py-3.7'
+
+homepage = "https://gitlab.com/Molcas/OpenMolcas"
+description = "OpenMolcas is a quantum chemistry software package"
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
+sources = ["OpenMolcas-v%(version)s.tar.gz"]
+
+# This patch avoids a forced extra copy of 'pymolcas' script
+# in a local folder of the user doing the build
+# The 'make install' process will already install it in
+# %(installdir)s/sbin/
+patches = ["OpenMolcas-pymolcas_only_in_ebprefix.patch"]
+
+checksums = [
+    # OpenMolcas-18.09.tar.gz
+    ('b4f310fb65205c865ccc6373ce9c3833a586f8ff63a71a624cf793559c9b39cf',
+     '540ce05a6a08b42d0669a112abb22aa64ef62949c15cbc8b1a0bbef06e2d87c0'),
+    # OpenMolcas-pymolcas_only_in_ebprefix.patch
+    '56165ab4a752ef7cdbe3340c8c922fca04510e8ee2e4024ea654e6bcd83198f8'
+]
+
+dependencies = [
+    ('GlobalArrays', '5.7'),
+    ('HDF5', '1.10.6', '-parallel'),
+    ('Py', '3.7', '', True),
+    ('pyparsing', '2.2.0', '-Py-3.7', True),
+    ('six', '1.14.0', '-Py-3.7', True),
+    ('CheMPS2', '1.8.9'),
+]
+
+builddependencies = [('CMake', '3.16.2', '', True)]
+
+separate_build_dir = True
+
+preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
+configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
+configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
+
+modextravars = {
+    'MOLCAS': '%(installdir)s',
+    'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas',
+    'MOLCAS_SOURCE': '%(installdir)s',
+}
+
+sanity_check_paths = {
+    'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
+              'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
+              'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
+              'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
+              'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
+              'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
+              'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
+              'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'],
+    'dirs': ['data/', 'basis_library/'],
+}
+
+moduleclass = 'chem'
--- a/o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch
+++ b/o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch
@ -0,0 +1,26 @@
+# Avoid a forced copy of the 'pymolcas' script in a local path
+# of the user doing the build
+# 'make install' will install it using the proper prefix
+# by A. Lozano (ULiege)
+--- a/sbin/install_pymolcas.sh	2018-09-02 09:35:13.000000000 +0200
+++ b/sbin/install_pymolcas.sh 	2019-03-11 16:53:29.224546598 +0100
+@@ -116,8 +116,8 @@
+   echo "Is this OK? [Y/n] (will assume \"Yes\" in 25 seconds)"
+   while true ; do
+     if [ "$INTERACTIVE" = "0" ] ; then
+-      echo "Running in non-interactive mode, assuming \"Yes\""
+-      answer="Yes"
+      echo "Running in non-interactive mode, assuming \"No\""
+      answer="No"
+     else
+       read_timeout answer
+     fi
+@@ -143,7 +143,7 @@
+         echo ""
+         echo "*** You have to put pymolcas in any directory in your PATH"
+         if [ "$INTERACTIVE" = "0" ] ; then
+-          exit 3
+          exit 0
+         fi
+         break ;;
+       * ) echo "Please answer yes or no"
--- a/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb
+++ b/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb
@ -20,6 +20,7 @@ patches = ['PSI4-1.2.1_fix_cmake_release.patch']

 dependencies = [
    ('Py', '2.7', '', True),
+    ('scipy', '1.2.1', '', ('Py', '2.7')),
    #  PCMSolver recent versions fail with recent intel local_compilers.
    #  Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
    #  See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
@ -42,7 +43,7 @@ configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
 configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages '
 #  Add bundled (downloaded) packages
 # -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
-configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
+configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON'

 # runtest uses ctest, and some of the thests have to be manually local_compared
 # to the reference output (those tests are marked failed)
@ -50,6 +51,6 @@ configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2
 # runtest = '-L smoke'
 runtest = False

-modextrapaths = {'PYTHONPATH': 'lib/python%(local_pyshortver)s/site-packages'}
+modextrapaths = {'PYTHONPATH': 'lib/python2.7/site-packages'}

 moduleclass = 'chem'
--- a/p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb
+++ b/p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb
@ -0,0 +1,58 @@
+# IT4Innovations 2020
+
+easyblock = 'EB_PSI'
+
+name = 'PSI4'
+version = '1.3.2'
+versionsuffix = '-Py-3.6'
+
+homepage = 'http://www.psicode.org/'
+description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
+ efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
+ local_computations with more than 2500 basis functions running serially or in parallel."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/psi4/psi4/archive']
+sources = ['v%(version)s.tar.gz']
+patches = ['PSI4-1.3.2_fix_cmake_release.patch']
+
+dependencies = [
+    ('Py', '3.6', '', True),
+    ('scipy', '1.3.0', '', ('Py', '3.6')),
+    #  PCMSolver recent versions fail with recent intel local_compilers.
+    #  Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
+    #  See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
+    #  ('PCMSolver', '1.2.1'),
+    ('CheMPS2', '1.8.9'),
+    #  Tests are failing with pytest 3.9.2
+    ('pytest', '5.3.5', '', ('Py', '3.6')),
+    ('networkx', '2.1', '', ('Py', '3.6')),
+    ('deepdiff', '4.0.6', '', ('Py', '3.6')),
+    ('pydantic', '1.4', '', ('Py', '3.6')),
+    ('Pint', '0.11', '', ('Py', '3.6')),
+]
+
+builddependencies = [
+    ('CMake', '3.16.2', '' ,True),
+    # Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
+    # ('Perl', '5.28.0'),
+]
+
+configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
+#  Install python mudule to the standard location instead of lib
+configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.6/site-packages '
+#  Add bundled (downloaded) packages
+# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
+configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON'
+
+# runtest uses ctest, and some of the thests have to be manually local_compared
+# to the reference output (those tests are marked failed)
+# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
+# runtest = '-L smoke'
+runtest = False
+
+modextrapaths = {'PYTHONPATH': 'lib/python3.6/site-packages'}
+
+moduleclass = 'chem'
--- a/p/PSI4/PSI4-1.3.2_fix_cmake_release.patch
+++ b/p/PSI4/PSI4-1.3.2_fix_cmake_release.patch
@ -0,0 +1,79 @@
+# remove CMAKE_BUILD_TYPE check (beacuse it is set to EasyBuildRelease to avoid -O3 optimization flag)
+# November 02nd 2018 by B. Hajgato - (Free University Brussels - VUB)
+diff --new-file -ru psi4-1.2.1.orig/cmake/autocmake_safeguards.cmake psi4-1.2.1/cmake/autocmake_safeguards.cmake
+--- psi4-1.2.1.orig/cmake/autocmake_safeguards.cmake	2018-07-25 04:11:25.000000000 +0200
+++ psi4-1.2.1/cmake/autocmake_safeguards.cmake	2018-10-30 16:18:26.650251435 +0100
+@@ -19,8 +19,8 @@
+ string(TOLOWER "${CMAKE_BUILD_TYPE}" cmake_build_type_tolower)
+ string(TOUPPER "${CMAKE_BUILD_TYPE}" cmake_build_type_toupper)
+ 
+-if(NOT cmake_build_type_tolower STREQUAL "debug" AND
+-   NOT cmake_build_type_tolower STREQUAL "release" AND
+-   NOT cmake_build_type_tolower STREQUAL "relwithdebinfo")
+-    message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).")
+-endif()
+#if(NOT cmake_build_type_tolower STREQUAL "debug" AND
+#   NOT cmake_build_type_tolower STREQUAL "release" AND
+#   NOT cmake_build_type_tolower STREQUAL "relwithdebinfo")
+#    message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).")
+#endif()
+--- psi4-1.3.2/external/upstream/gau2grid/CMakeLists.txt.orig	2020-02-26 15:12:45.568705619 +0100
+++ psi4-1.3.2/external/upstream/gau2grid/CMakeLists.txt	2020-02-26 15:13:58.557828579 +0100
+@@ -16,6 +16,7 @@
+         GIT_REPOSITORY https://github.com/dgasmith/gau2grid
+         GIT_TAG v1.3.1
+         UPDATE_COMMAND ""
+        PATCH_COMMAND  sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
+         CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+                    -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                    -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+--- psi4-1.3.2/external/upstream/libint/CMakeLists.txt.orig	2020-02-26 15:21:03.800544908 +0100
+++ psi4-1.3.2/external/upstream/libint/CMakeLists.txt	2020-02-26 15:21:35.135596439 +0100
+@@ -14,6 +14,7 @@
+     ExternalProject_Add(libint_external
+         # "git checkout" fails on Windows, because of "*" in filenames (e.g. basis set files)
+         URL https://github.com/evaleev/libint/archive/b13e71d3cf9960460c4019e5ecf2546a5f361c71.zip
+        PATCH_COMMAND  sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
+         CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+                    -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                    -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+--- psi4-1.3.2/external/upstream/dkh/CMakeLists.txt.orig	2020-02-26 15:21:03.800544908 +0100
+++ psi4-1.3.2/external/upstream/dkh/CMakeLists.txt	2020-02-26 15:22:43.749709277 +0100
+@@ -16,6 +16,7 @@
+             GIT_REPOSITORY https://github.com/psi4/dkh
+             GIT_TAG v1.2
+             UPDATE_COMMAND ""
+            PATCH_COMMAND  sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
+             CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+                        -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                        -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+--- psi4-1.3.2/external/upstream/libefp/CMakeLists.txt.orig	2020-02-26 15:21:03.800544908 +0100
+++ psi4-1.3.2/external/upstream/libefp/CMakeLists.txt	2020-02-26 15:23:21.038770601 +0100
+@@ -17,6 +17,7 @@
+             GIT_REPOSITORY https://github.com/ilyak/libefp
+             GIT_TAG 15cd7ce  # v1.5.0 + 10 (docs and a cmake lapack patch)
+             UPDATE_COMMAND ""
+            PATCH_COMMAND  sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
+             CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+                        -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                        -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+--- psi4-1.3.2/external/upstream/gdma/CMakeLists.txt.orig	2020-02-26 15:21:03.800544908 +0100
+++ psi4-1.3.2/external/upstream/gdma/CMakeLists.txt	2020-02-26 15:24:08.662848920 +0100
+@@ -16,6 +16,7 @@
+             GIT_REPOSITORY https://github.com/psi4/gdma
+             GIT_TAG 9d607d7  # v2.2.6-2-g9d607d7
+             UPDATE_COMMAND ""
+            PATCH_COMMAND  sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
+             CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+                        -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                        -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+--- psi4-1.3.2/external/upstream/libxc/CMakeLists.txt.orig	2020-02-26 15:21:03.801544909 +0100
+++ psi4-1.3.2/external/upstream/libxc/CMakeLists.txt	2020-02-26 15:24:46.702911478 +0100
+@@ -15,6 +15,7 @@
+         GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
+         GIT_TAG 4.3.3
+         UPDATE_COMMAND ""
+        PATCH_COMMAND  sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
+         CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+                    -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                    -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
--- a/p/pint/Pint-0.11-Py-3.6.eb
+++ b/p/pint/Pint-0.11-Py-3.6.eb
@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'Pint'
+version = '0.11'
+
+homepage = 'https://pypi.org/project/pint'
+description = 'Pint is a Python package to define, operate and manipulate physical quantities.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'dirs': [],
+    'files': ['lib/python3.6/site-packages/%(name)s-0.0.0-py3.6.egg'],
+}
+
+moduleclass = 'python'
--- a/p/pluggy/pluggy-0.13.1-Py-3.6.eb
+++ b/p/pluggy/pluggy-0.13.1-Py-3.6.eb
@ -0,0 +1,21 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'pluggy'
+version = '0.13.1'
+
+homepage = 'https://github.com/pytest-dev/pluggy'
+description = 'Plugin and hook calling mechanisms for python.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'
--- a/p/pydantic/pydantic-1.4-Py-3.6.eb
+++ b/p/pydantic/pydantic-1.4-Py-3.6.eb
@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'pydantic'
+version = '1.4'
+
+homepage = 'https://pypi.org/project/pydantic'
+description = 'Data validation and settings management using Python type hinting.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'
--- a/p/pyparsing/pyparsing-2.2.0-Py-3.7.eb
+++ b/p/pyparsing/pyparsing-2.2.0-Py-3.7.eb
@ -0,0 +1,21 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'pyparsing'
+version = '2.2.0'
+
+homepage = 'http://pyparsing.wikispaces.com'
+description = """The pyparsing module provides a library of classes
+  that client code uses to construct the grammar directly in Python code."""
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+    'dirs': [],
+}
+
+moduleclass = 'python'
--- a/p/pytest/pytest-5.3.5-Py-3.6.eb
+++ b/p/pytest/pytest-5.3.5-Py-3.6.eb
@ -0,0 +1,30 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'pytest'
+version = '5.3.5'
+
+homepage = 'http://pytest.org'
+description = 'Simple powerful testing with Python'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+#download_dep_fail = True
+use_pip = False
+
+dependencies = [
+    ('six', '1.12.0'),
+    ('pluggy', '0.13.1'),
+    ('attrs', '19.1.0'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'
--- a/v/Valgrind/Valgrind-3.15.0-intel-2017c.eb
+++ b/v/Valgrind/Valgrind-3.15.0-intel-2017c.eb
@ -0,0 +1,29 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+
+name = 'Valgrind'
+version = "3.15.0"
+
+homepage = 'http://valgrind.org/downloads/'
+description = "Valgrind: Debugging and profiling tools"
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'optarch': False}
+
+source_urls = ['https://sourceware.org/pub/valgrind/']
+sources = [SOURCELOWER_TAR_BZ2]
+
+configopts = ' --with-mpicc="$MPICC"'
+
+binaries = [
+    'callgrind_annotate', 'callgrind_control', 'cg_annotate', 'cg_diff',
+    'cg_merge', 'ms_print', 'valgrind', 'valgrind-listener', 'vgdb'
+]
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in binaries],
+    'dirs': []
+}
+
+moduleclass = 'debugger'