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science/py-pyscf: Correct pkg-descr and WWW

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Reported by:	thierry@
This commit is contained in:
Yuri Victorovich 2022-10-28 23:45:30 -07:00
parent b7d9889b06
commit a7b9d7c999
2 changed files with 12 additions and 5 deletions
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2
science/py-pyscf/Makefile
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@ -7,7 +7,7 @@ PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Python module for quantum chemistry
WWW= https://pypi.org/project/pyscf/
WWW= https://pyscf.org/
LICENSE= BSD2CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE

15
science/py-pyscf/pkg-descr
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@ -1,4 +1,11 @@
PyMOL is a Python-enhanced molecular graphics tool. It excels at
3D visualization of proteins, small molecules, density, surfaces,
and trajectories. It also includes molecular editing, ray tracing,
and movies. Open Source PyMOL is free to everyone!
The Python-based Simulations of Chemistry Framework (PySCF) is an open-source
collection of electronic structure modules powered by Python. The package
provides a simple, lightweight, and efficient platform for quantum chemistry
calculations and methodology development. PySCF can be used to simulate the
properties of molecules, crystals, and custom Hamiltonians using mean-field
and post-mean-field methods. To ensure ease of extensibility, almost all of
the features in PySCF are implemented in Python, while computationally critical
parts are implemented and optimized in C. Using this combined Python/C
implementation, the package is as efficient as the best existing C or Fortran
based quantum chemistry programs. In addition to its core libraries, PySCF
supports a rich ecosystem of extension modules.