https://github.com/jmwoll/orcaunleashed
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
https://github.com/jmwoll/orcaunleashed
chemistry computational-chemistry dft quantum-chemistry
Last synced: about 1 year ago
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ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
- Host: GitHub
- URL: https://github.com/jmwoll/orcaunleashed
- Owner: jmwoll
- License: gpl-3.0
- Created: 2017-07-04T22:31:44.000Z (almost 9 years ago)
- Default Branch: master
- Last Pushed: 2018-04-11T18:54:41.000Z (about 8 years ago)
- Last Synced: 2023-10-19T20:56:42.906Z (over 2 years ago)
- Topics: chemistry, computational-chemistry, dft, quantum-chemistry
- Language: Python
- Homepage:
- Size: 104 KB
- Stars: 5
- Watchers: 1
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
ORCAunleashed provides a very minimalistic python interface to the ORCA quantum chemistry package. Essentially, a single method is provided:
```
from ORCAunleashed import orca
reporter = orca.run_orca(orca_input="!AM1 opt freq\n\n*xyz 0 1\nN 0 0 0\nN 1 1 1")
print("\n".join(reporter.output_lines()[-3:-1]))
# Outputs:
# ****ORCA TERMINATED NORMALLY****
# TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 0 msec
```
For convenience, a single xyzfile can be specified
```
from ORCAunleashed import orca
reporter = orca.run_orca(orca_input="!AM1 opt freq\n\n*xyzfile 0 1 guess.xyz",
xyzfile="path-to-xyzfile.xyz")
print(reporter.output())
# Prints out the whole outputfile to screen.
```
Note that the xyzfile can be referenced from the input file as "guess.xyz".