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GitHub / shihchengli / APE
APE - Automated Property Estimator
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/shihchengli%2FAPE
Stars: 1
Forks: 2
Open Issues: 1
License: mit
Language: Python
Repo Size: 8.55 MB
Dependencies:
50
Created: about 4 years ago
Updated: over 2 years ago
Last pushed: over 1 year ago
Last synced: about 1 year ago
Topics: anharmonicity, computational-chemistry, python, qchem, quantum-chemistry
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Dependencies
environment.yml
conda
- ase >=3.15.0
- cairo
- cairocffi
- cantera >=2.3.0
- cclib >=1.6.3
- chemprop
- coolprop
- coverage
- cython >=0.25.2
- ffmpeg
- gprof2dot
- graphviz
- h5py
- ipython
- jinja2
- jupyter
- lpsolve55
- markupsafe
- matplotlib >=1.5
- mopac
- mpmath
- muq2
- networkx
- nose
- numba
- numdifftools
- openbabel >=3
- pandas
- paramiko >=2.6.0
- pip
- psutil
- py3dmol >=0.8.0
- pydas >=1.0.2
- pydot
- pydqed >=1.0.1
- pymongo
- pyparsing
- pyrdl
- python >=3.7
- pyyaml
- qcelemental
- quantities
- rdkit >=2020.03.3.0
- scikit-learn
- scipy
- sphinx
- sphinx_rtd_theme
- symmetry
- xlrd
- xlwt