fodMC - Fermi-orbital descriptor Monte-Carlo
Installation
Using pip
$ pip3 install fodMC
or install locally
$ git clone https://gitlab.com/opensic/fodMC.git
$ cd fodMC
$ pip3 install -e .
The Python module is called fodmc.
Example
Download the CH4 molecule as 3D mol file.
Afterwards, run the following Python script
from fodMC.pyfodmc import pyfodmc
from fodMC.pyfodmc.mol2fodmc import mol2fodmc
mol2fodmc('CH4.mol')
pyfodmc.get_guess('PyFLOSIC','CH4.xyz')
More 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 -
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
K. Trepte, S. Schwalbe, S. Liebing, W. T. Schulze, J. Kortus, H. Myneni, A. V. Ivanov, and S. Lehtola
arXiv e-prints, Subject: Computational Physics (physics.comp-ph), 2021, arXiv:2109.08199
J. Chem. Phys., vol. 155, no. 22, p. 224109, 2021 -
Why the energy is sometimes not enough - A dive into self-interaction corrected density functional theory
S. Liebing, K. Trepte, and S. Schwalbe
arXiv e-prints, Subject: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph), 2022, arXiv:2201.11648
ATTENTION
While the fodMC can create FODs for
any system, we do not recommend using
guesses for systems containing transition metals.
Release files for fodMC 1.2.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| fodMC-1.2.2.tar.gz | 47.4 kB | Details |
Release files / fodMC-1.2.2.tar.gz
| Download URL | fodMC-1.2.2.tar.gz |
|---|---|
| Size | 47.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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twine/5.0.0 CPython/3.10.12
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