Project description

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
```

How to use

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

Project details

These details have not been verified by PyPI

Project links

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Release history Release notifications | RSS feed

This version

0.1.12

Feb 11, 2024

0.1.11

Dec 14, 2023

0.1.10

Nov 26, 2023

0.1.9 yanked

Nov 26, 2023

Reason this release was yanked:

test

0.1.8

Nov 19, 2023

0.1.7

Nov 17, 2023

0.1.6

Nov 9, 2023

0.1.5

Oct 24, 2023

0.1.4

Oct 18, 2023

0.1.3

Sep 22, 2023

0.1.1

Sep 20, 2023

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Source Distribution

moll-0.1.12.tar.gz (27.0 kB view hashes)

Uploaded Feb 11, 2024 Source

Built Distribution

moll-0.1.12-py3-none-any.whl (29.9 kB view hashes)

Uploaded Feb 11, 2024 Python 3

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