Metadata-Version: 2.4
Name: dlsimtools
Version: 0.1.1
Summary: Automation framework for DL_MONTE and DL_POLY molecular simulations
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: matplotlib
Requires-Dist: pymatgen
Requires-Dist: molmass
Requires-Dist: natsort
Requires-Dist: sympy
Requires-Dist: cycler
Provides-Extra: dev
Requires-Dist: build; extra == "dev"
Requires-Dist: twine; extra == "dev"

# dlsimtools

Automation framework for DL_MONTE and DL_POLY molecular simulations.

## Installation

```bash
pip install dlsimtools
```

## Note on `dlmontepython`

`dltools.MonteData` requires `dlmontepython`, which is distributed by the DL_MONTE project (STFC/CCP5) and is not available on PyPI. Install it separately from the DL_MONTE GitLab before using `MonteData`:

```bash
pip install git+https://gitlab.com/dl_monte/dlmontepython.git
```

Or locate it bundled with your DL_MONTE installation (e.g. on Archer2).
