mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
747221f326
new file: b/BerkeleyGW/BerkeleyGW-2.1.0-intel-2020b-Python-3.8.6.eb new file: b/BerkeleyGW/BerkeleyGW-2.1.0_missing_file.patch new file: b/BerkeleyGW/BerkeleyGW-2.1.0_tests.patch new file: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/config.cmake-MANUAL-INSTALATION.patch new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-10.2.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2_fix-extras-syntax.patch new file: e/ELPA/ELPA-2019.11.001-intel-2020b.eb new file: h/HDF5/HDF5-1.10.6-iimpi-2020b.eb new file: h/h5py/h5py-2.10.0-intel-2020b-Python-3.8.6.eb new file: h/hypothesis/hypothesis-6.13.1-GCC-10.2.0.eb new file: i/impi/impi-2021.2.0-intel-compilers-2021.2.0.eb new file: i/intel-compilers/intel-compilers-2021.2.0.eb new file: n/Newton-X/Newton-X-2.2-B09-intel-2020b.eb new file: n/Newton-X/newton-x-2.2.patch new file: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb new file: p/pybind11/pybind11-2.4.3-GCC-10.2.0-Python-3.8.6.eb new file: p/pybind11/pybind11-2.6.0-GCC-10.2.0-Python-3.8.6.eb new file: s/Schrodinger/Schrodinger_2021-2_Linux-x86_64.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020b-Python-3.8.6.eb new file: s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb
41 lines
1.5 KiB
Plaintext
41 lines
1.5 KiB
Plaintext
# IT4Innovations 2021
|
||
# LK
|
||
|
||
easyblock='Binary'
|
||
|
||
name = "Schrodinger"
|
||
version = "2021-2"
|
||
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 local_computational
|
||
techniques that transform the way chemists design local_compounds and materials. """
|
||
|
||
toolchain = SYSTEM
|
||
|
||
#Schrodinger_Suites_2021-2_Linux-x86_64.tar
|
||
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", "desmond" ],
|
||
'dirs': ["thirdparty"]
|
||
}
|
||
|
||
moduleclass = 'chem'
|