b0ad8540b0aafd020da4d524399edf7fd58a35fe,qcengine/programs/molpro.py,MolproHarness,build_input,#MolproHarness#Any#Any#Any#,95
Before Change
s = "{:<4s} {:>{width}.{prec}f} {:>{width}.{prec}f} {:>{width}.{prec}f}".format(
sym, *geom, width=14, prec=10)
input_file.append(s)
input_file.append("}")
// Write charge and multiplicity
input_file.append("set,charge={}".format(input_model.molecule.molecular_charge))
input_file.append("set,multiplicity={}".format(input_model.molecule.molecular_multiplicity))
After Change
input_file.append("")
// Write the geom
xyz_file = input_model.molecule.to_string(dtype="molpro", units="Bohr")
input_file.append(xyz_file)
// Write charge and multiplicity
input_file.append("set,charge={}".format(input_model.molecule.molecular_charge))
In pattern: SUPERPATTERN
Frequency: 3
Non-data size: 2
Instances
Project Name: MolSSI/QCEngine
Commit Name: b0ad8540b0aafd020da4d524399edf7fd58a35fe
Time: 2019-06-13
Author: sjrl423@gmail.com
File Name: qcengine/programs/molpro.py
Class Name: MolproHarness
Method Name: build_input
Project Name: MolSSI/QCEngine
Commit Name: 2d317a6ebde6c4f2c11d0805e15411f4636ed112
Time: 2019-04-17
Author: fangliu.ustc@gmail.com
File Name: qcengine/programs/terachem.py
Class Name: TeraChemExecutor
Method Name: build_input
Project Name: MolSSI/QCEngine
Commit Name: 87f7be63c046e44fd896516b8869a086686f2e32
Time: 2019-06-03
Author: sjrl423@gmail.com
File Name: qcengine/programs/entos.py
Class Name: EntosExecutor
Method Name: build_input