diff --git a/o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb b/o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb new file mode 100644 index 0000000000000000000000000000000000000000..f958787e19cbb664a606afc2f98095264e4c6501 --- /dev/null +++ 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' diff --git 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 new file mode 100644 index 0000000000000000000000000000000000000000..76a6dc9f6dce79d30f7d5675ecdb7fd34695d125 --- /dev/null +++ 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' diff --git 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 new file mode 100644 index 0000000000000000000000000000000000000000..489e11df99040c688233e93bbe300c87ba53d042 --- /dev/null +++ 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' diff --git 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 new file mode 100644 index 0000000000000000000000000000000000000000..3a91d12aed55f764359249b0a9d6ef3a8d969cd7 --- /dev/null +++ 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' diff --git a/s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb b/s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb new file mode 100644 index 0000000000000000000000000000000000000000..37e0188ff25198fd94ccfe04e70f587e491e6869 --- /dev/null +++ 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 ... directory containing the install files +# -m ..................... manual mode (no automatically included modules) +# -b ..................... batch install +# -s ....... installation directory +# -k ............ scratch directory +# -t .... 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'