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79 lines
1.9 KiB
Plaintext
79 lines
1.9 KiB
Plaintext
easyblock = "PackedBinary"
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name = "ORCA"
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version = '4_0_1-linux_x86-64'
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homepage = 'http://cec.mpg.de/forum/'
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description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
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with specific emphasis on spectroscopic properties of open-shell molecules.
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It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
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and multireference correlated ab initio methods.
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It can also treat environmental and relativistic effects."""
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toolchain = {'name': 'system', 'version': ''}
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sources = ['%%(namelower)s_%s_%s.tar.xz' %
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(version.split('-')[0], '-'.join(version.split('-')[1:]))]
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# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
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dependencies = [
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('OpenMPI', '2.1.0', '-GCC-6.3.0-2.27')
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]
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sanity_check_paths = {
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'files': [
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'orca_%s%s' %
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(x,
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y) for x in [
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'anoint',
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'casscf',
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'cis',
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'cleanup',
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'cpscf',
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'eprnmr',
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'gtoint',
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'mdci',
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'mp2',
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'mrci',
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'pc',
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'rocis',
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'scf',
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'scfgrad',
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'soc'] for y in [
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"",
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"_mpi"]] +
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[
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'orca_%s' %
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x for x in [
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'2mkl',
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'asa',
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'chelpg',
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'ciprep',
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'eca',
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'ecplib',
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'euler',
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'fci',
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'fitpes',
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'gstep',
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'loc',
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'mapspc',
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'md',
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'mergefrag',
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'ndoint',
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'numfreq',
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'plot',
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'pltvib',
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'pop',
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'rel',
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'vib',
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'vpot']],
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'dirs': [],
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}
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modextravars = {
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"SLURM_CPU_BIND": "none",
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"RSH_COMMAND": "ssh -x",
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}
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moduleclass = 'chem'
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