PyfodMC - Python Fermi-orbital descriptor Monte-Carlo
The Python Fermi-orbital descriptor Monte-Carlo (PyfodMC) is a Python code for
the determination of Fermi-orbital descriptors (FODs) for atomic, molecular,
and periodic systems. It follows a simple input structure, where users primarily
define the bond patterns between the atoms in the structure. Everything else
is handled internally through PyfodMC. Additional options for greater flexibility
have also been added, like the explicit definition of lone FODs. Further options
include the definiton of charge, whether to exchange the up and the dn channel,
the definition of alternate electronic configurations, and the removal of core FODs
for each atom.
PyfodMC is the successor of the Fermi-orbital descriptor Monte-Carlo (fodMC) code.
PyfodMC is based on fodMC, version 1.2.2, but has been written exclusively in Python.
Furthermore, several improvements over the original fodMC code have been added for
increased robustness and reproducibility.
As such, the support for the original fodMC code will stop, and support for the PyfodMC
code will start.
Installation
Using pip
$ pip3 install PyfodMC
or install locally
$ git clone https://gitlab.com/opensic/PyfodMC.git
$ cd PyfodMC
$ pip3 install -e .
Examples can be found in the examples folder.
Citation
For publications, please consider citing the following articles
- Interpretation and automatic generation of Fermi-orbital descriptors
S. Schwalbe et al., J. Comput. Chem. 40, 2843-2857, 2019
ATTENTION
While the PyfodMC can create FODs for
any system, we do not recommend using
guesses for systems containing transition metals.
1 maintainer
Metadata
1 maintainer
Release files for PyfodMC 1.1.5
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pyfodmc-1.1.5.tar.gz | 44.6 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pyfodmc-1.1.5-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 91.3 kB
Release files / pyfodmc-1.1.5.tar.gz
| Download URL | pyfodmc-1.1.5.tar.gz |
|---|---|
| Size | 44.6 kB |
| Tags | Source |
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Release files / pyfodmc-1.1.5-py3-none-any.whl
| Download URL | pyfodmc-1.1.5-py3-none-any.whl |
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| Size | 46.8 kB |
| Tags | Python 3 |
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