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GitLab.com / ADanianZE / amcess

Tools to explore the Potential Energy Surface (PES) for atomic and molecular systems and generate candidate structures for the local and global minima.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitLab.com/repositories/ADanianZE%2Famcess

Stars: 2
Forks: 1
Open Issues: 6

License: gpl-3.0+
Language:
Dependencies: 31

Created: over 2 years ago
Updated: about 1 month ago
Last synced: 10 days ago

Topics: Atomic and Molecular cluster, Monte Carlo, local and global minima, optimization

Files

Readme

Dependencies

requirements.txt pypi

GPyOpt ==1.2.6
RISE ==5.7.1
attrs ==21.2
geomeTRIC ==0.9.7.2
h5py ==3.1.0
ipython *
jupyter ==1.0.0
jupyterlab ==3.1.13
matplotlib ==3.4.2
numpy ==1.21.2
py3Dmol ==1.7.0
pyDOE ==0.3.8
pyberny ==0.6.3
pyscf ==1.7.6.post1
scipy ==1.7.1

requirements_dev.txt pypi

black ==21.8b0 development
coverage ==5.5 development
docutils ==0.16 development
flake8 ==3.9.2 development
flake8-black ==0.2.3 development
flake8-builtins ==1.5.3 development
flake8-isort ==4.0.0 development
mypy ==0.910 development
myst-parser ==0.15.2 development
nbmake ==0.8 development
pytest ==6.2.5 development
pytest-cov ==2.12.1 development
sphinx ==4.1.2 development
sphinx_rtd_theme ==0.5.1 development
sphinxcontrib-bibtex ==2.4 development
tox ==3.24.3 development