111 lines
2.3 KiB
Python
111 lines
2.3 KiB
Python
from unittest import mock
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def get_config_example():
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return """
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diceplayer:
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opt: no
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mem: 12
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maxcyc: 3
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ncores: 4
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nprocs: 4
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qmprog: 'g16'
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lps: no
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ghosts: no
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altsteps: 20000
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dice:
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nmol: [1, 50]
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dens: 0.75
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nstep: [2000, 3000, 4000]
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isave: 1000
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outname: 'phb'
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progname: '~/.local/bin/dice'
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ljname: 'phb.ljc'
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randominit: 'first'
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gaussian:
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qmprog: 'g16'
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level: 'MP2/aug-cc-pVDZ'
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keywords: 'freq'
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"""
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def get_potentials_exemple():
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return """\
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*
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2
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_combrule():
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return """\
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.
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2
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_ntypes():
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return """\
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*
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a
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_ntypes_config():
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return """\
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*
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3
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_nsites():
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return """\
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*
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2
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. TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_molname():
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return """\
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*
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2
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1
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def mock_open(file, *args, **kwargs):
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values = {
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"control.test.yml": get_config_example(),
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"phb.ljc": get_potentials_exemple(),
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"phb.error.combrule.ljc": get_potentials_error_combrule(),
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"phb.error.ntypes.ljc": get_potentials_error_ntypes(),
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"phb.error.ntypes.config.ljc": get_potentials_error_ntypes_config(),
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"phb.error.nsites.ljc": get_potentials_error_nsites(),
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"phb.error.molname.ljc": get_potentials_error_molname(),
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}
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mock_file = mock.mock_open(read_data=values[file])
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return mock_file() |