mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
1b1779e76c
new file: a/Amber/Amber-20-foss-2020b.eb new file: a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb new file: l/LAMMPS/LAMMPS-20201029-intel-2020a.eb modified: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: p/phono3py/phono3py-2.0.0-conda.eb new file: p/phonopy/phonopy-2.11.0-conda.eb deleted: a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb deleted: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb
37 lines
1.5 KiB
Plaintext
37 lines
1.5 KiB
Plaintext
# IT4Innovations 2021
|
|
# LK JK
|
|
|
|
easyblock = "PackedBinary"
|
|
|
|
name = "ORCA"
|
|
version = '5.0.1'
|
|
versionsuffix = '-OpenMPI-4.1.1'
|
|
|
|
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 = SYSTEM
|
|
|
|
# Download from https://orcaforum.kofo.mpg.de
|
|
sources = ['orca_5_0_1_linux_x86-64_openmpi411.tar.xz']
|
|
checksums = ['aea3885f746f35e24485384a374c1217']
|
|
dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')]
|
|
|
|
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'
|