Paket: python3-qcengine (0.29.0-1)

[ Kaynak: qcengine  ]

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.

python3-qcengine ile İlgili Diğer Paketler

• dep: python3

  interactive high-level object-oriented language (default python3 version)

• dep: python3-cpuinfo

  Python module for getting CPU info (Python 3)

• dep: python3-psutil

  module providing convenience functions for managing processes (Python3)

• dep: python3-pydantic (>= 1.8.2)

  Data validation and settings management using Python type hinting

• dep: python3-qcelemental (>= 0.23.0)

  Periodic table, physical constants, and molecule parsing for quantum chemistry

• dep: python3-yaml

  YAML parser and emitter for Python3

python3-qcengine indir

Tüm mevcut mimariler için indir

Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
all	212,9 kB	1.815,0 kB	[dosya listesi]