moll

moll is a computational chemistry tool that is currently under development.

Installation

moll depends on JAX, you can install it with CUDA support or without it.

To install moll without CUDA support, run:
```
pip install -U moll[cpu]
```
If you have a GPU, it is recommended to install CUDA version of JAX at first. Check this repo and docs to see how to install JAX. Then run:
```
pip install -U moll
```

Check docs or see examples in notebooks/ directory in the repo.

Name		Name	Last commit message	Last commit date
Latest commit History 93 Commits
.devcontainer		.devcontainer
.github/workflows		.github/workflows
.vscode		.vscode
docs		docs
moll		moll
notebooks		notebooks
scripts		scripts
.dockerignore		.dockerignore
.gitignore		.gitignore
.pre-commit-config.yaml		.pre-commit-config.yaml
Dockerfile.devcontainer		Dockerfile.devcontainer
LICENSE		LICENSE
Makefile		Makefile
README.md		README.md
_quarto.yml		_quarto.yml
mkdocs.yml		mkdocs.yml
poetry.lock		poetry.lock
pyproject.toml		pyproject.toml