def _get_sktable_twocnt_prereq(elem1, elem2, skdefs, builddir, searchdirs,
onecnt_binary, twocnt_binary):
logger.info("Creating twocnt prerequisite for {}-{}".format(
sc.capitalize_elem_name(elem1), sc.capitalize_elem_name(elem2)))
calc_twocnt = run_twocnt(skdefs, elem1, elem2, builddir, searchdirs,
onecnt_binary, twocnt_binary)
dir_twocnt = calc_twocnt.get_result_directory()
result_twocnt = calc_twocnt.get_result()
return SkgenSktableTwocntPrereq(dir_twocnt, result_twocnt)
def _get_sktable_atom_prereq(elem, skdefs, builddir, searchdirs, onecnt_binary):
logger.info("Creating free atom prerequisite for {}".format(
sc.capitalize_elem_name(elem)))
calc_atom = run_atom(skdefs, elem, builddir, searchdirs, onecnt_binary)
dir_atom = calc_atom.get_result_directory()
result_atom = calc_atom.get_result()
return SkgenSktableAtomPrereq(dir_atom, result_atom)
def run_twocnt(skdefs, elem1, elem2, builddir, searchdirs, onecnt_binary,
twocnt_binary):
logger.info("Started for {}-{}".format(
sc.capitalize_elem_name(elem1), sc.capitalize_elem_name(elem2)))
hetero = (elem1.lower() != elem2.lower())
prereq1 = _get_compression_prereq(elem1, skdefs, builddir, searchdirs,
onecnt_binary)
if hetero:
prereq2 = _get_compression_prereq(elem2, skdefs, builddir, searchdirs,
onecnt_binary)
else:
prereq2 = None
calculator = SkgenTwocnt(builddir, searchdirs, twocnt_binary)
calculator.set_input(skdefs, elem1, elem2, prereq1, prereq2)
calculator.find_or_run_calculation()
logger.info("Finished")
return calculator
def run_denscomp(skdefs, elem, builddir, searchdirs, onecnt_binary):
logger.info("Started for {}".format(sc.capitalize_elem_name(elem)))
calculator = SkgenDenscomp(
builddir, searchdirs, onecnt_binary)
calculator.set_input(skdefs, elem)
calculator.find_or_run_calculation()
logger.info("Finished")
return calculator
def run_wavecomp(skdefs, elem, builddir, searchdirs, onecnt_binary):
LOGGER.info('Started for {}'.format(sc.capitalize_elem_name(elem)))
calculator = SkgenWavecomp(builddir, searchdirs, onecnt_binary)
calculator.set_input(skdefs, elem)
calculator.find_or_run_calculation()
LOGGER.info('Finished')
return calculator
def run_atom(skdefs, elem, builddir, searchdirs, onecnt_binary,
eigenonly=False, eigenspinonly=False):
logger.info("Started for {}".format(
sc.capitalize_elem_name(elem)))
calculator = SkgenAtom(builddir, searchdirs, onecnt_binary)
calculator.set_input(skdefs, elem)
calculator.find_or_run_calculation(eigenonly, eigenspinonly)
logger.info("Finished")
return calculator
def _get_compression_prereq(elem, skdefs, builddir, searchdirs, onecnt_binary):
logger.info("Creating compressed atom prerequisite for {}".format(
sc.capitalize_elem_name(elem)))
calc_dens = run_denscomp(skdefs, elem, builddir, searchdirs, onecnt_binary)
dir_dens = calc_dens.get_result_directory()
result_dens = calc_dens.get_result()
calc_wave = run_wavecomp(skdefs, elem, builddir, searchdirs, onecnt_binary)
dirs_wave = calc_wave.get_result_directories()
result_wave = calc_wave.get_result()
return SkgenTwocntCompressionPrereq(dir_dens, result_dens, dirs_wave,
result_wave)
def run_sktable(skdefs, elem1, elem2, builddir, searchdirs, onecnt_binary,
twocnt_binary, workdir, add_dummy_repulsive):
logger.info("Started for {}-{}".format(
sc.capitalize_elem_name(elem1), sc.capitalize_elem_name(elem2)))
hetero = (elem1.lower() != elem2.lower())
prereq_atom1 = _get_sktable_atom_prereq(elem1, skdefs, builddir, searchdirs,
onecnt_binary)
if hetero:
prereq_atom2 = _get_sktable_atom_prereq(elem2, skdefs, builddir,
searchdirs, onecnt_binary)
else:
prereq_atom2 = None
prereq_twocnt = _get_sktable_twocnt_prereq(
elem1, elem2, skdefs, builddir, searchdirs, onecnt_binary,
twocnt_binary)
calculator = SkgenSktable(builddir, searchdirs)
calculator.set_input(skdefs, elem1, elem2, prereq_atom1, prereq_atom2,
prereq_twocnt)
skfiles_written = calculator.write_sktables(workdir, add_dummy_repulsive)
logger.info("Finished")
return skfiles_written