[ 原始碼： qcengine ]
套件：python3-qcengine（0.29.0-1）
Quantum chemistry program executor and IO standardizer
QCEngine provides a wrapper to ingest and produce QCSchema for a variety of quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac.
Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2, OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.
其他與 python3-qcengine 有關的套件
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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- dep: python3-cpuinfo
- Python module for getting CPU info (Python 3)
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- dep: python3-psutil
- module providing convenience functions for managing processes (Python3)
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- dep: python3-pydantic (>= 1.8.2)
- Data validation and settings management using Python type hinting
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- dep: python3-qcelemental (>= 0.23.0)
- Periodic table, physical constants, and molecule parsing for quantum chemistry
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- dep: python3-yaml
- YAML parser and emitter for Python3