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rmc_util

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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:

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 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

Metadata

Release files for rmc-util 0.0.1

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0.1.0

2 release files

0.0.5

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0.0.4

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0.0.2

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This release

0.0.1 This release

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0.0.0

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