Merge pull request #2445 from wpoely86/psi4

{chem} [intel/2016] PSI4-20160201 (REVIEW)

easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.6-intel-2016a.eb

@@ -0,0 +1,33 @@
+easyblock = 'CMakeMake'
+
+name = 'CheMPS2'
+version = '1.6'
+
+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': '2016a'}
+
+sources = ['v%(version)s.tar.gz']
+source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
+
+builddependencies = [('CMake', '3.4.1')]
+
+dependencies = [
+    ('GSL', '2.1'),
+    ('HDF5', '1.8.16')
+]
+
+buildopts = 'VERBOSE=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'

easybuild/easyconfigs/e/Eigen/Eigen-3.2.7-intel-2016a.eb

@@ -0,0 +1,14 @@
+name = 'Eigen'
+version = '3.2.7'
+
+homepage = 'http://eigen.tuxfamily.org/index.php?title=Main_Page'
+description = """Eigen is a C++ template library for linear algebra:
+ matrices, vectors, numerical solvers, and related algorithms."""
+
+toolchain = {'name': 'intel', 'version': '2016a'}
+toolchainopts = {'optarch': True, 'pic': True}
+
+source_urls = ['http://bitbucket.org/%(namelower)s/%(namelower)s/get']
+sources = ['%(version)s.tar.bz2']
+
+moduleclass = 'math'

easybuild/easyconfigs/p/PCMSolver/PCMSolver-20160205-intel-2016a-Python-2.7.11.eb

@@ -0,0 +1,43 @@
+easyblock = 'CMakeMake'
+
+name = 'PCMSolver'
+version = '20160205'
+
+homepage = 'https://pcmsolver.readthedocs.org'
+description = """An API for the Polarizable Continuum Model."""
+
+toolchain = {'name': 'intel', 'version': '2016a'}
+toolchainopts = {'cstd': 'c99'}
+
+sources = ['2473699d6c5db36525160e.tar.gz']
+source_urls = ['https://github.com/PCMSolver/pcmsolver/archive/']
+
+python = 'Python'
+pyver = '2.7.11'
+versionsuffix = '-%s-%s' % (python, pyver)
+
+dependencies = [
+    (python, pyver),
+    ('zlib', '1.2.8'),
+    ('Boost', '1.59.0', versionsuffix),
+]
+
+builddependencies = [
+    ('CMake', '3.4.3'),
+    ('Eigen', '3.2.7'),
+]
+
+configopts = '-DCMAKE_BUILD_TYPE=Release -DEIGEN3_ROOT=$EBROOTEIGEN -DCMAKE_CXX_FLAGS="$LIBLAPACK_MT -DEIGEN_USE_MKL_ALL"'
+
+separate_build_dir = True
+
+runtest = 'test'
+
+postinstallcmds = ["chmod +x %(installdir)s/bin/pcmsolver.py"]
+
+sanity_check_paths = {
+    'files': ['bin/pcmsolver.py', 'lib/libpcm.a', 'lib/libpcm.%s' % SHLIB_EXT],
+    'dirs': ['include']
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/p/PSI/PSI-4.0b6-20160201-fix-gitversion.patch

@@ -0,0 +1,12 @@
+# As we have a git version without the git metadata, we tell it which commit we have used
+# by wpoely86@gmail.com
+diff -ur psi4public-e4070d0024742579a445e084da9dde078310094d.orig/src/bin/psi4/gitversion.py psi4public-e4070d0024742579a445e084da9dde078310094d/src/bin/psi4/gitversion.py
+--- psi4public-e4070d0024742579a445e084da9dde078310094d.orig/src/bin/psi4/gitversion.py	2016-02-01 22:43:36.000000000 +0100
++++ psi4public-e4070d0024742579a445e084da9dde078310094d/src/bin/psi4/gitversion.py	2016-02-04 11:41:37.287312135 +0100
+@@ -104,4 +104,5 @@
+     ghash = ''
+     mmp = ''
+
+-write_version(branch, mmp, ghash, status)
++#write_version(branch, mmp, ghash, status)
++write_version('master', None, 'e4070d002474257', '')

easybuild/easyconfigs/p/PSI/PSI-4.0b6-20160201-intel-2016a-mt-Python-2.7.11.eb

@@ -0,0 +1,47 @@
+name = 'PSI'
+version = '4.0b6-20160201'
+versionsuffix = '-mt'
+
+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
+ computations with more than 2500 basis functions running serially or in parallel."""
+
+toolchain = {'name': 'intel', 'version': '2016a'}
+toolchainopts = {'usempi': False}
+
+source_urls = ['https://github.com/psi4/psi4public/archive/']
+sources = ['e4070d0024742579.tar.gz']
+
+patches = [
+    'PSI-%(version)s-fix-gitversion.patch',
+    'PSI-%(version)s-plugin-fix.patch',
+]
+
+python = 'Python'
+pyver = '2.7.11'
+pysuff = '-%s-%s' % (python, pyver)
+versionsuffix += pysuff
+
+dependencies = [
+    (python, pyver),
+    ('Boost', '1.59.0', pysuff),
+    ('PCMSolver', '20160205', pysuff),
+    ('CheMPS2', '1.6'),
+]
+
+builddependencies = [
+    ('CMake', '3.4.3'),
+    ('Perl', '5.22.1', '-bare'),  # for the test suite
+]
+
+configopts = '-DENABLE_MPI=OFF -DENABLE_OMP=ON -DENABLE_UNIT_TESTS=ON -DENABLE_CHEMPS2=ON -DENABLE_PLUGINS=ON'
+configopts += ' -DENABLE_DUMMY_PLUGIN=ON -DCHEMPS2_ROOT=$EBROOTCHEMPS2'
+configopts += ' -DENABLE_PCMSOLVER=ON -DPCMSOLVER_ROOT=$EBROOTPCMSOLVER'
+
+# Execute 4 tests in parallel
+runtest = 'ARGS="-V -E \'opt10|pubchem1|pubchem2|pywrap-opt-sowreap|sapt4\' -j 4" test'
+
+
+
+moduleclass = 'chem'

easybuild/easyconfigs/p/PSI/PSI-4.0b6-20160201-plugin-fix.patch

@@ -0,0 +1,14 @@
+# Let the plugin makefile system work with our install system: patch the
+# directory path to correspond with our install directory
+# 01/02/2016 - wpoely86@gmail.com
+diff -ur psi4public-e4070d0024742579a445e084da9dde078310094d.orig/CMakeLists.txt psi4public-e4070d0024742579a445e084da9dde078310094d/CMakeLists.txt
+--- psi4public-e4070d0024742579a445e084da9dde078310094d.orig/CMakeLists.txt	2016-02-01 22:43:36.000000000 +0100
++++ psi4public-e4070d0024742579a445e084da9dde078310094d/CMakeLists.txt	2016-02-05 12:40:20.375508374 +0100
+@@ -282,6 +282,7 @@
+ foreach(dir ${dirs})
+     set(PLUGIN_INCLUDE_DIRECTORIES "-I${dir} ${PLUGIN_INCLUDE_DIRECTORIES}")
+ endforeach()
++set(PLUGIN_INCLUDE_DIRECTORIES "-I$ENV{PSI_SRC_INSTALL_DIR}/include -I$ENV{PSI_SRC_INSTALL_DIR}/src/lib/ -I$ENV{PSI_OBJ_INSTALL_DIR}/include -I$ENV{PSI_OBJ_INSTALL_DIR}/src/lib/ ${PLUGIN_INCLUDE_DIRECTORIES}")
+ foreach(def ${defs})
+     set(PLUGIN_DEFINES "-D${def} ${PLUGIN_DEFINES}")
+ endforeach()

easybuild/easyconfigs/p/Perl/Perl-5.22.1-intel-2016a-bare.eb

@@ -0,0 +1,17 @@
+name = 'Perl'
+version = '5.22.1'
+versionsuffix = '-bare'
+
+homepage = 'http://www.perl.org/'
+description = """Larry Wall's Practical Extraction and Report Language"""
+
+toolchain = {'name': 'intel', 'version': '2016a'}
+toolchainopts = {'optarch': True, 'pic': True}
+
+source_urls = ['http://www.cpan.org/src/%(version_major)s']
+sources = [SOURCELOWER_TAR_GZ]
+
+# bare, no extensions
+exts_list = []
+
+moduleclass = 'lang'