[ Source: qcengine ]
Paketti: python3-qcengine (0.29.0-1)
Links for python3-qcengine
Debian-palvelut:
Imuroi lähdekoodipaketti qcengine:
Ylläpitäjät:
External Resources:
- Kotisivu [github.com]
Samankaltaisia paketteja:
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.
Muut pakettiin python3-qcengine liittyvät paketit
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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
Imuroi python3-qcengine
| Arkkitehtuuri | Paketin koko | Koko asennettuna | Tiedostot |
|---|---|---|---|
| all | 212.9 kt | 1,815.0 kt | [tiedostoluettelo] |