Metadata-Version: 2.4
Name: rmc_util
Version: 0.0.1
Summary: rmc_dft is a Python package for performing Reverse Monte Carlo modeling and ab initio molecular dynamics / relaxation using VASP code.
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
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# rmc_util

[![en](https://img.shields.io/badge/lang-en-red.svg)](https://github.com/ohara-lab-su/rmc_util/blob/main/README.md)
[![ja](https://img.shields.io/badge/lang-ja-yellow.svg)](https://github.com/ohara-lab-su/rmc_util/blob/main/README.ja.md)

`rmc_util` is a Python library for preparing RMC_POT input files, converting atomic configurations, and reading and
analyzing simulation results.

It provides modules for simulation parameters (`.dat`), atomic configurations (`.cfg`), structural constraints, fitting
results, histories, and partial pair correlation functions.

## Installation

Run from the repository root:

```bash
pip install .
```

## Modules

| Area                      | Modules                                                     |
|---------------------------|-------------------------------------------------------------|
| RMC_POT operations        | `rmc_pot`                                                   |
| Parameter files           | `rmc_pot_dat`, `rmc_pot_dat_fixed`, `rmc_pot_dat_free`      |
| Constraints and topology  | `rmc_pot_dat_fnc`, `rmc_pot_dat_top`, `rmc_pot_snc`         |
| Results and analysis      | `rmc_pot_fit`, `rmc_pot_hst`, `rmc_pot_log`, `rmc_pot_ppcf` |
| Conversions and utilities | `util`                                                      |

## Documentation

See the [documentation home](docs/index.md) for RMC concepts, input and output formats, structural constraints, and the
Python API. Build HTML with `docs/build.sh`.

## Reference

Orsolya Gereben, *RMC_POT user guide for version 2023.1* (2023).

[日本語](README.ja.md)
