Metadata-Version: 2.4
Name: rmc_dft
Version: 0.7.1
Summary: rmc_dft is a Python package for performing Reverse Monte Carlo modeling and ab initio molecular dynamics / relaxation using VASP code.
Author: K.Kobayashi, Kengo NAKADA
Author-email: Kengo NAKADA <kengo.nakada@email.com>, Kentaro Kobayashi <kobayashi@mat.shimane-u.ac.jp>
Requires-Python: >=3.10
Description-Content-Type: text/markdown
Requires-Dist: xlogger-py
Requires-Dist: packmol_util
Requires-Dist: rmc_util
Requires-Dist: pymatgen
Requires-Dist: dataclasses
Requires-Dist: coloredlogs
Requires-Dist: colorlog
Requires-Dist: pytest
Requires-Dist: pytest-asyncio
Requires-Dist: pyyaml
Requires-Dist: toml
Requires-Dist: nest_asyncio
Requires-Dist: sphinx
Requires-Dist: myst-parser
Requires-Dist: sphinx-autobuild
Requires-Dist: sphinx-rtd-theme
Requires-Dist: sphinxcontrib-napoleon
Requires-Dist: linkify-it-py
Dynamic: author

# rmc_vasp

[![en](https://img.shields.io/badge/lang-en-red.svg)](https://github.com/shimane-dev/rmc_vasp/blob/main/README.md)
[![ja](https://img.shields.io/badge/lang-ja-yellow.svg)](https://github.com/shimane-dev/rmc_vasp/blob/main/README.ja.md)

"rmc_vasp" iteratively performs the ab initio molecular dynamics (MD)/ geometry optimization and the reverse monte carlo
modeling (RMC).
It is based on Structure Analysis Environment package (
https://github.com/shimane-dev/sae.git ).

## Requirements

### VASP

VASP need to be installed.
(https://www.vasp.at/).
Tested versions: 6.4.2, 5.3.5.

#### Input files

VASP input files.

### RMC

RMC POT need to be installed.
(https://www.szfki.hu/~nphys/rmc++/opening.html).
Tested version: 2023.1.

#### Input files

RMC POT input files especially experimental data.
(Xray diffraction, Neutron diffraction and so on. )

### Initial structure

Density, number of atoms (system size).
(Initial structure can be generated using Packmol. (https://m3g.github.io/packmol/). For random structure, set minimal
interatomic distance to about 2Å, avoiding error.)

## Install

Download https://github.com/shimane-dev/rmc_vasp/ .
Also, https://github.com/shimane-dev/x_logger .
Install using pip:

````
$ pip install x_logger
$ pip install rmc_vasp
````

## Using without installation

Download https://github.com/shimane-dev/rmc_vasp/ .
Also, https://github.com/shimane-dev/x_logger .
Put "x_logger/" under "rmc_vasp/src/rmc_vasp/"

## How to run

Put input files in a folder (work??) and open python:

````
$ python3
````

then,

````
>>> import rmc_vasp
````

and,

````
>>> run()
````

### Beta version (Middle of August, 2025)

We put input files at "rmc_vasp/src/rmc_vasp/" and run the code as follows:

````
$ python ./main.py
````

### Output

The output files are placed in the log0, log1, log2, ... folders.
The output files include the RMC POT input files, VASP input files, and ...
aaa.chi : Chi value of RMC modeling. Agreement of S(Q) with experimental data or something else depending on the RMC
input data.
grep_E0_OSZICAR.txt : Energy
