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https://github.com/abelcarreras/qchem-parsers
Python parsers repository for Q-Chem
https://github.com/abelcarreras/qchem-parsers
Last synced: 3 months ago
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Python parsers repository for Q-Chem
- Host: GitHub
- URL: https://github.com/abelcarreras/qchem-parsers
- Owner: abelcarreras
- License: mit
- Created: 2021-05-17T16:00:03.000Z (over 3 years ago)
- Default Branch: master
- Last Pushed: 2021-05-17T17:18:19.000Z (over 3 years ago)
- Last Synced: 2024-06-29T13:32:43.886Z (4 months ago)
- Language: Python
- Size: 160 KB
- Stars: 1
- Watchers: 3
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.md
Awesome Lists containing this project
README
QChem-parsers
=============
This is a repository of python parsers for Q-Chem (https://www.q-chem.com)
How to use
----------
These parsers are simple python functions with a single
positional argument. This argument corresponds to a
Q-Chem output in plain text (string) format.
The return of the parser is a python dictionary in which
entry corresponds to a parsed property.
```python
from qcparsers.parsers import parser_optimization
with open('output_file.out') as f:
qc_output = f.read()
molecule = parser_optimization(qc_output)
```
Version system
--------------
As optional feature the parsers can include a docstring with
the list of compatible Q-Chem versions.
```python
def parser_basic(output):
"""
This showcases the format of Q-Chem version parser compatibility.
Just create a docstring with the following line:
compatibility: 5.1, 5.2+
more text can be added to the docstring
"""
```
This information can be extracted using provided helper functions
```python
from qcparsers.tools.version import get_version_output
from qcparsers.tools.version import get_compatibility_list_from_parser
from qcparsers.parsers import parser_basic
with open('output_file.out') as f:
output = f.read()
version = get_version_output(output)
compatibility_list = get_compatibility_list_from_parser(parser_basic)
if version in compatibility_list:
print('Parser compatible')
else:
print('Parser not compatible')
```
How to contribute
-----------------
Collaboration is welcomed.
Contribution is specially needed in this points:
- Expanding: Adding new parsers and tools into repository
- Fixing: remove bugs in existing implementation
- Testing: Adding tests and finding limitations in existing parsers
To contribute to this repository use the following steps:
- Fork this repository using GitHub web interface
- Clone your fork to your local machine.
- Create a new branch using git setting a name related to your contribution
- Checkout this branch and make your changes/contributions to the code
- Push new commits to Github
- On Github create a pull request merging your new branch into master of the original project