new file: o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb

new file: o/OpenBabel/OpenBabel-2.4.1-GCCcore-6.3.0-Python-3.7.3.eb new file: o/OpenBabel/OpenBabel-2.4.9-GCCcore-6.3.0-Python-3.7.3.eb new file: s/SWIG/SWIG-3.0.12-GCCcore-6.3.0-Python-3.7.3.eb new file: s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb
2025-04-07 15:32:11 +01:00 · 2019-09-02 09:04:55 +02:00 · 2019-09-02 09:04:55 +02:00 · ecf68f56f8
commit ecf68f56f8
parent a8440b1b6c
5 changed files with 176 additions and 0 deletions
--- a/o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb
+++ b/o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb
@ -0,0 +1,36 @@
+# IT4Innovations 2019
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4.2.0'
+versionsuffix = '-OpenMPI-3.1.4'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_4_2_0_linux_x86-64_openmpi314.tar.xz']
+checksums = ['7f4892140266948bff373b57314b946f']
+
+dependencies = [('OpenMPI', '3.1.4', '-GCC-6.3.0-2.27')]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
+             ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                                      'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
+             ['orca'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
--- a/o/OpenBabel/OpenBabel-2.4.1-GCCcore-6.3.0-Python-3.7.3.eb
+++ b/o/OpenBabel/OpenBabel-2.4.1-GCCcore-6.3.0-Python-3.7.3.eb
@ -0,0 +1,41 @@
+# IT4Innovations 2019
+
+name = 'OpenBabel'
+version = '2.4.1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'http://openbabel.org'
+description = """Open Babel is a chemical toolbox designed to speak the many
+ languages of chemical data. It's an open, collaborative project allowing anyone
+ to search, convert, analyze, or store data from molecular modeling, chemistry,
+ solid-state materials, biochemistry, or related areas."""
+
+toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
+toolchainopts = {'optarch': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    'OpenBabel-2.3.2-use-xHost.patch',
+    'OpenBabel-%(version)s-fix-link-path-tests.patch',
+    'OpenBabel-%(version)s_fix-Python-3.patch',
+]
+checksums = [
+    '204136582cdfe51d792000b20202de8950218d617fd9c6e18cee36706a376dfc',  # openbabel-2.4.1.tar.gz
+    '0db85c64f53862dce05ada9091a35d7b4c5c29a44aef76e0cb41cd679441a446',  # OpenBabel-2.3.2-use-xHost.patch
+    'a6a1f687fc22e20a83b4f8c5e89e32e3eebefb1bb9440c9ca3848d23120bc458',  # OpenBabel-2.4.1-fix-link-path-tests.patch
+    '270ab3770839b4163c906ed88366157d8823b7038863d1b3affec04cd0b788bf',  # OpenBabel-2.4.1_fix-Python-3.patch
+]
+
+builddependencies = [('CMake', '3.14.1', '', True)]
+
+dependencies = [
+    ('Python', '3.7.3'),
+    ('zlib', '1.2.11', '', True),
+    ('libxml2', '2.9.9', '', True),
+    ('Eigen', '3.3.7', '', True),
+]
+
+runtest = 'test'
+
+moduleclass = 'chem'
--- a/o/OpenBabel/OpenBabel-2.4.9-GCCcore-6.3.0-Python-3.7.3.eb
+++ b/o/OpenBabel/OpenBabel-2.4.9-GCCcore-6.3.0-Python-3.7.3.eb
@ -0,0 +1,39 @@
+# IT4Innovations 2019
+
+name = 'OpenBabel'
+version = '2.4.9'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'http://openbabel.org'
+description = """Open Babel is a chemical toolbox designed to speak the many
+ languages of chemical data. It's an open, collaborative project allowing anyone
+ to search, convert, analyze, or store data from molecular modeling, chemistry,
+ solid-state materials, biochemistry, or related areas."""
+
+toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
+toolchainopts = {'optarch': True}
+
+source_urls = ['https://github.com/openbabel/openbabel/archive']
+sources = ['7cfe44859a492b6eb5df00a2ef663afedce1357b.zip']
+patches = [
+#    'OpenBabel-2.3.2-use-xHost.patch',
+#    'OpenBabel-2.4.1-fix-link-path-tests.patch',
+#    'OpenBabel-2.4.1_fix-Python-3.patch',
+]
+
+configopts = "-DPYTHON_BINDINGS=ON -DRUN_SWIG=ON"
+
+builddependencies = [('CMake', '3.8.1', '', True)]
+
+dependencies = [
+    ('Python', '3.7.3'),
+    ('zlib', '1.2.11', '', True),
+    ('libxml2', '2.9.9', '', True),
+    ('Eigen', '3.3.7', '', True),
+    ('cairo', '1.14.12', '', True),
+    ('SWIG', '3.0.12', '%(versionsuffix)s'),
+]
+
+runtest = 'test'
+
+moduleclass = 'chem'
--- a/s/SWIG/SWIG-3.0.12-GCCcore-6.3.0-Python-3.7.3.eb
+++ b/s/SWIG/SWIG-3.0.12-GCCcore-6.3.0-Python-3.7.3.eb
@ -0,0 +1,22 @@
+# IT4Innovations
+
+name = 'SWIG'
+version = '3.0.12'
+versionsuffix= '-Python-3.7.3'
+
+homepage = 'http://www.swig.org/'
+description = """SWIG is a software development tool that connects programs written in C and C++ with
+ a variety of high-level programming languages."""
+
+toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
+toolchainopts = {'pic': True, 'opt': True, 'optarch': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('PCRE', '8.42', '', True),
+    ('Python', '3.7.3'),
+]
+
+moduleclass = 'devel'
--- a/s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb
+++ b/s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb
@ -0,0 +1,38 @@
+# IT4Innovations 2019
+
+easyblock='Binary'
+
+name = "Schrodinger"
+version = "2019-2"
+versionsuffix = "_Linux-x86_64"
+
+homepage = 'http://www.schrodinger.com/'
+description = """ Schrödinger aims to provide integrated software solutions and services
+ that truly meet its customers’ needs. We want to empower researchers around the world to
+ achieve their goals of improving human health and quality of life through advanced computational
+ techniques that transform the way chemists design compounds and materials. """
+
+toolchain = {'name': 'dummy', 'version': 'dummy'}
+
+sources = ['%(name)s_Suites_%(version)s%(versionsuffix)s.tar']
+
+#  -d <distribution-dir>... directory containing the install files
+#  -m ..................... manual mode (no automatically included modules)
+#  -b ..................... batch install
+#  -s <SCHRODINGER> ....... installation directory
+#  -k <tmpdir> ............ scratch directory
+#  -t <thirdparty-dir> .... install directory for third-party modules
+install_cmd = 'tar xfv Schrodinger_Suites_%(version)s%(versionsuffix)s.tar && '
+install_cmd += 'cd Schrodinger_Suites_%(version)s%(versionsuffix)s && '
+install_cmd += './INSTALL -d . -s %(installdir)s -k %(builddir)s -t %(installdir)s/thirdparty -b *'
+
+modextrapaths = {'SCHRODINGER': ''}
+
+modextravars = {'SCHROD_LICENSE_FILE': '/apps/licenses/Schrodinger/license.dat'}
+
+sanity_check_paths = {
+    'files': ["maestro", "strike", "desmond" ],
+    'dirs': ["thirdparty"]
+}
+
+moduleclass = 'chem'