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https://github.com/steabert/molpy
Molcas wavefunction assistent
https://github.com/steabert/molpy
Last synced: 3 months ago
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Molcas wavefunction assistent
- Host: GitHub
- URL: https://github.com/steabert/molpy
- Owner: steabert
- License: gpl-2.0
- Archived: true
- Created: 2015-11-04T19:51:00.000Z (about 9 years ago)
- Default Branch: master
- Last Pushed: 2021-07-02T12:22:14.000Z (over 3 years ago)
- Last Synced: 2024-07-05T16:43:54.666Z (4 months ago)
- Language: Python
- Size: 871 KB
- Stars: 12
- Watchers: 4
- Forks: 5
- Open Issues: 4
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
This project is no longer maintained. Check https://github.com/felixplasser/molpy instead.
# Welcome to Molpy!
Molpy is a python3 library to make it easy to display [Molcas](http://www.molcas.org)
wavefunction data, compute properties, and convert to other formats.
The library contains classes to read/write Molcas HDF5 (.h5) and INPORB (.???Orb) formats and
write to Gaussian formatted checkpoint (.fchk) and Molden (.molden) format.
The 'penny' program uses the library to manage conversions
between formats and print orbitals in a nicely formatted way.
You can filter AOs (basis functions) by regex match and you
can filter MOs by type or index. This makes it more convenient
to limit viewing of orbitals from MCSCF wavefunctions.
After running a Molcas calculation, a module can store wavefunction data
in an HDF5 file. Currently these are only the `scf` and `rasscf` modules
(or `symmetrize` if you have [libmsym](https://github.com/mcodev31/libmsym) support).
The orbital data in the HDF5 file (with extension `.h5`) can be then be examined
or converted like so:
```
# print the orbitals
penny .h5 -p
# filter to only print coefficients from carbon 2pz basis functions
penny .h5 -p -m 'C.*2pz'
# convert to Molden format
penny .h5 -c molden
# convert to Gaussian formatted checkpoint format
penny .h5 -c fchk
```
## Installation
Make sure your are using Python 3 (at least version 3.5)!
Molpy can be installed directly from PyPI, using:
```
pip3 install molpy --user
```
or system-wide with
```
pip3 install molpy
```
With the user-specific installation, the penny program will
end up in `~/.local/bin/penny`, so you either need to add
`~/.local/bin/` to your path, or make a link to the script.
Alternatively, you can download one of the releases from the
download section, and run one of the following commands inside
the project root directory:
```
python3 setup.py install --user
```
or system-wide with
```
python3 setup.py install
```
## Help
Questions regarding the use of molpy together with Molcas
can be best asked on the [Molcas Forum](https://cobalt.itc.univie.ac.at/molcasforum/).
Issues with the package itself are handled through the
[issue tracker](https://github.com/steabert/molpy/issues) on github.
## Contributing
The code is released under the GNU GPLv2 license. If you wish to contribute,
pull requests are welcome, provided they include a "Modified by" sentence below
the "Written by" section in the header of the file, with your name and a short
explanation of what changes were made.