rmc-util 0.0.0__tar.gz

rmc_util-0.0.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: rmc_util
+Version: 0.0.0
+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
+Requires-Dist: xlogger-py
+Requires-Dist: packmol_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
+
+# rmc_util
+
+`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)

rmc_util-0.0.0/README.md

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+# rmc_util
+
+`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)

rmc_util-0.0.0/pyproject.toml

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+[build-system]
+requires = ["setuptools>=71.0", "coloredlogs"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "rmc_util"
+version = "0.0.0"
+
+description = "rmc_dft is a Python package for performing Reverse Monte Carlo modeling and ab initio molecular dynamics / relaxation using VASP code."
+authors = [
+    { name = "Kengo NAKADA", email = "kengo.nakada@email.com" },
+    { name = "Kentaro Kobayashi", email = "kobayashi@mat.shimane-u.ac.jp" }
+]
+readme = "README.md"
+# requires-python = ">=3.8"
+requires-python = ">=3.10"
+dependencies = [
+    # my-modules
+    #"x_logger",
+    "xlogger-py",
+    "packmol_util",
+    # fnc
+    "pymatgen",
+    # basic
+    "dataclasses",
+    "coloredlogs",
+    "colorlog",
+    "pytest",
+    "pytest-asyncio",
+    "pyyaml",
+    "toml",
+    # "grpcio",
+    "nest_asyncio",
+    # pages
+    "sphinx",
+    "myst-parser",
+    "sphinx-autobuild",
+    "sphinx-rtd-theme",
+    "sphinxcontrib-napoleon",
+    "linkify-it-py"
+]
+
+[tool.pytest.ini_options]
+pythonpath = ["src"]
+
+# ここでpytestのiniと同じようにオプションが書ける
+# 例えばテストマーク、フィルタ、カバレッジなども追記可能
+
+[tool.black]
+line-length = 88
+
+[tool.isort]
+profile = "black"

rmc_util-0.0.0/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

rmc_util-0.0.0/src/rmc_util/__init__.py

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+"""
+K.NAKADA, kengo.nakada@gmail.com
+"""
+
+from rmc_dft.rmc_pot.rmc_pot import RmcPot
+from rmc_dft.rmc_pot.rmc_pot_dat import RmcPotDat
+from rmc_dft.rmc_pot.rmc_pot_dat_fixed import RmcPotDatFixed
+from rmc_dft.rmc_pot.rmc_pot_dat_free import RmcPotDatFree
+from rmc_dft.rmc_pot.rmc_pot_log import RmcPotLog
+from rmc_dft.rmc_pot.rmc_pot_fit import RmcPotFit
+from rmc_dft.rmc_pot.rmc_pot_hst import RmcPotHst
+from rmc_dft.rmc_pot.rmc_pot_ppcf import RmcPotPpcf