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https://github.com/aspuru-guzik-group/waveflow

Boundary-conditioned normalizing flows for electronic structures.

https://github.com/aspuru-guzik-group/waveflow

Science Score: 13.0%

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Last synced: 9 months ago · JSON representation

Repository

Boundary-conditioned normalizing flows for electronic structures.

Basic Info
  • Host: GitHub
  • Owner: aspuru-guzik-group
  • Language: Python
  • Default Branch: main
  • Size: 71.8 MB
Statistics
  • Stars: 5
  • Watchers: 2
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created almost 2 years ago · Last pushed almost 2 years ago
Metadata Files
Readme

README.md

waveflow

A boundary-conditioned normalizing flows for electronic structures, and more!

Authors: Luca Thiede and Chong Sun (Email: sunchong137@gmail.com)

Getting started

Create a new conda environment (default name waveflow) by bash conda env create -f environment.yml Then activate the conda environment by bash conda activate waveflow

Installing

In the same path containing README.md, type bash pip install -e .

Running waveflow

We provide two examples in the example/ directory, where run_benchmark.py showcases the normalizing flows and run_vqmc.py examplifies square-normalizing flows applied to a one-dimensional hellium-like system.

Owner

  • Name: Aspuru-Guzik group repo
  • Login: aspuru-guzik-group
  • Kind: organization

GitHub Events

Total
  • Watch event: 4
Last Year
  • Watch event: 4

Dependencies

environment.yml pypi
  • absl-py ==2.1.0
  • contourpy ==1.2.1
  • cycler ==0.12.1
  • fonttools ==4.53.0
  • importlib-metadata ==8.0.0
  • importlib-resources ==6.4.0
  • jax ==0.4.30
  • jaxlib ==0.4.30
  • joblib ==1.4.2
  • kiwisolver ==1.4.5
  • line-profiler ==4.1.3
  • line-profiler-pycharm ==1.1.0
  • matplotlib ==3.9.0
  • ml-dtypes ==0.4.0
  • numpy ==2.0.0
  • opt-einsum ==3.3.0
  • packaging ==24.1
  • pillow ==10.3.0
  • pyparsing ==3.1.2
  • python-dateutil ==2.9.0.post0
  • scikit-learn ==1.5.0
  • scipy ==1.13.1
  • six ==1.16.0
  • threadpoolctl ==3.5.0
  • tqdm ==4.66.4
  • typing-extensions ==4.12.2
  • zipp ==3.19.2
setup.py pypi