Commit 1edab368 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Added referencing for base calculations

parent f64ca59f
import numpy as np
from fnmatch import fnmatch
import os
import argparse
import setup_paths
......@@ -17,6 +18,17 @@ metaInfoEnv, warns = loadJsonFile(filePath=metaInfoPath,
extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,
uri=None)
def prep_ref(ref_listP, ref_listS, Emit, kindP, kindS):
sCalc = Emit.openSection("section_calculation_to_calculation_refs")
for ref in ref_listP:
Emit.addValue("calculation_to_calculation_kind", kindP)
Emit.addValue("calculation_to_calculation_external_url", ref)
for ref in ref_listS:
Emit.addValue("calculation_to_calculation_kind", kindS)
Emit.addValue("calculation_to_calculation_external_url", ref)
Emit.closeSection("section_calculation_to_calculation_refs", sCalc)
def parse(name):
Parse = JsonParseEventsWriterBackend(metaInfoEnv)
Parse.startedParsingSession(name, parser_info)
......@@ -26,10 +38,11 @@ def parse(name):
Parse.addValue("x_qhp_formula", material)
Parse.closeSection("section_system", system)
results = Parse.openSection("section_single_configuration_calculation")
fref = Parse.openSection("section_calculation_to_calculation_refs")
Parse.addValue("calculation_to_calculation_kind", "source_folder")
Parse.addValue("calculation_to_calculation_external_url", refname)
Parse.closeSection("section_calculation_to_calculation_refs", fref)
#fref = Parse.openSection("section_calculation_to_calculation_refs")
#Parse.addValue("calculation_to_calculation_kind", "source_folder")
#Parse.addValue("calculation_to_calculation_external_url", refname)
#Parse.closeSection("section_calculation_to_calculation_refs", fref)
prep_ref(Phonon_path, Static_path, Parse, "source_phonon_calculations", "source_static_calculations")
frameSeq = Parse.openSection("section_frame_sequence")
Parse.addArrayValues("frame_sequence_local_frames_ref", np.array([results]))
sTD = Parse.openSection("section_thermodynamical_properties")
......@@ -64,6 +77,19 @@ if __name__ == '__main__':
material = str(line.split()[-3])
name = args.mainFileUri
refname = name.split("Quasi-harmonic_properties.txt")[0]
#cwd_ref = os.getcwd(refname)
con_ref = os.listdir(mainDir)
Phonon_path = []
Static_path = []
for con in con_ref:
if fnmatch(con, "Phonon*"):
for sub in os.listdir("%s/%s" % (refname, con)):
if fnmatch(sub, "phonopy-FHI-aims-displacement*"):
Phonon_path.append("%s/%s/%s/%s.out" % (refname,con,sub,sub))
elif fnmatch(con, "Murn_data"):
for sub in os.listdir("%s/%s" % (refname, con)):
if fnmatch(sub, "aims*"):
Static_path.append("%s/%s/%s" % (refname,con,sub))
T, V, alpha, B, Free, cV = np.loadtxt("Quasi-harmonic_properties.txt").T
cV = kBoltzmann * cV
cubAtocubm = convert_unit_function('angstrom**3', 'meter**3')
......
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