diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-10-29 06:45:30 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-10-29 07:08:34 +0000 |
| commit | a7b9d7c999984c4d96ed750c12421a5ca7f9833e (patch) | |
| tree | 1451825c769b0710e64cb8f7c235cf4c5fa751b7 | |
| parent | b7d9889b060193dd800dbf6d11f86b0034d9a53c (diff) | |
| download | ports-a7b9d7c999984c4d96ed750c12421a5ca7f9833e.tar.gz ports-a7b9d7c999984c4d96ed750c12421a5ca7f9833e.zip | |
science/py-pyscf: Correct pkg-descr and WWW
Reported by: thierry@
| -rw-r--r-- | science/py-pyscf/Makefile | 2 | ||||
| -rw-r--r-- | science/py-pyscf/pkg-descr | 15 |
2 files changed, 12 insertions, 5 deletions
diff --git a/science/py-pyscf/Makefile b/science/py-pyscf/Makefile index 10025fc36f73..9868b9f9bd1a 100644 --- a/science/py-pyscf/Makefile +++ b/science/py-pyscf/Makefile @@ -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 diff --git a/science/py-pyscf/pkg-descr b/science/py-pyscf/pkg-descr index 8627a972ce6e..10fe3ee39fd8 100644 --- a/science/py-pyscf/pkg-descr +++ b/science/py-pyscf/pkg-descr @@ -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. |