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 @@ -1,44 +1,44 @@ PORTNAME= pyscf DISTVERSIONPREFIX= v DISTVERSION= 2.1.0 PORTREVISION= 1 CATEGORIES= science python 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 PY_DEPENDS= ${PYNUMPY} \ ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}h5py>=2.7:science/py-h5py@${PY_FLAVOR} BUILD_DEPENDS= ${PY_DEPENDS} \ cmake:devel/cmake-core \ gmake:devel/gmake LIB_DEPENDS= libcint.so:science/libcint \ libxc.so:science/libxc \ libxcfun.so:science/xcfun RUN_DEPENDS= ${PY_DEPENDS} USES= fortran blaslapack:openblas compiler:c++11-lang python USE_PYTHON= distutils autoplist pytest USE_GITHUB= yes POST_PLIST= fix-plist TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} post-install: @${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/pyscf/lib/lib*.so fix-plist: @${REINPLACE_CMD} -e 's|.*pyscf_lib_placeholder.so$$||' ${TMPPLIST} post-test: @${ECHO} "==> simple test ..." @${SETENV} ${TEST_ENV} ${PYTHON_CMD} ${FILESDIR}/test.py .include 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.