def create_json_file(self):
data = {'name': self.name, 'path': self.path}
if not os.path.exists(self.path):
mkdir(self.path)
json_file = os.path.join(self.path, 'data.json')
if not os.path.exists(json_file):
with open(json_file, 'w') as f:
json.dump(data, f, indent=4)
return json_file
def copy_inp_file(job):
ziel_path = job.path
if not os.path.exists(ziel_path):
mkdir(ziel_path)
inp_path = os.path.dirname(__file__)
inp_from = os.path.join(inp_path, 'input.loc')
inp_to = os.path.join(ziel_path, 'input.loc')
shutil.copy(inp_from, inp_to)
print(ziel_path)
print('input.loc copied.')
def pipeline():
Ini = IniReader()
path = Ini.project_path
start = Ini.start
end = Ini.end
now = datetime.now()
now = now.strftime("%b %d %Y %H:%M:%S")
rec = 'Project begins.'
rec += '\n' + '***' * 25
rename_file(path, 'record')
record(path, rec, init=True)
print('***' * 25)
print(now)
print(rec)
mkdir(path)
try:
shutil.copy(Ini.ini_path, path + '/input.ini')
except Exception as e:
print(e)
anchor = start
while anchor < end:
# print(anchor, end)
if anchor == 0:
GeoOpt.geo_opt(path)
elif anchor == 1:
HF1.hf1(path)
elif anchor == 2:
Loc.localization(path)
elif anchor == 3:
HF2.hf2(path)
elif anchor == 4:
LMP2.lmp2(path)
elif anchor == 5:
RPA.rpa(path)
elif anchor == 6:
Cluster.cluster(path)
elif anchor == 7:
Correction.correction(path)
elif anchor == 8:
Results.results(path)
anchor += 1
now = datetime.now()
now = now.strftime("%b %d %Y %H:%M:%S")
rec = 'Project End.\n'
rec += '***' * 25
rename_file(path, 'record')
record(path, rec, init=True)
print(now)
print(rec)
def write_part1(self):
mkdir(self.lmp2_path)
with open(self.input_path, 'w') as f:
f.write('READC14' + '\n')
f.write('DUALBAS' + '\n')
f.write('KNET' + '\n')
f.write('8' + '\n')
f.write('MEMORY' + '\n')
f.write('40000' + '\n')
f.write('NOSYM12' + '\n')
f.write('CLUSCOR' + '\n')
f.write('LPairlst' + '\n')
f.write('100000' + '\n')
f.write('MOG_DIST' + '\n')
f.write('9 9' + '\n')
f.write('NOSING' + '\n')
f.write('NFITCEL' + '\n')
f.write('-100' + '\n')
f.write('STREAMIN' + '\n')
f.write('SMAL3IDX' + '\n')
def write_basic_info(self):
mkdir(self.dir_path)
with open(self.input_path, 'w') as f:
f.write(self.name + '\n')
f.write(self.slab_or_molecule + '\n')
f.write(str(self.layer_group) + '\n')
def copy_molpro_inp(self):
mkdir(self.rpa_path)
inp_from = self.rpa_path.replace('rpa', 'lmp2')
inp_from = os.path.join(inp_from, 'molpro.inp')
shutil.copy(inp_from, self.inp_file)