Date: Sat, 5 Jun 2021 20:01:51 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: f97053f992b8 - main - science/py-pyscf: New port: Python module for quantum chemistry Message-ID: <202106052001.155K1pTd088685@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=f97053f992b81383ebc013323ad148dfbce7b6dd commit f97053f992b81383ebc013323ad148dfbce7b6dd Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2021-06-05 19:59:42 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2021-06-05 20:01:38 +0000 science/py-pyscf: New port: Python module for quantum chemistry --- science/Makefile | 1 + science/py-pyscf/Makefile | 40 ++++++++++++++++++++++ science/py-pyscf/distinfo | 3 ++ .../py-pyscf/files/patch-pyscf_lib_CMakeLists.txt | 22 ++++++++++++ science/py-pyscf/files/test.py | 4 +++ science/py-pyscf/pkg-descr | 6 ++++ 6 files changed, 76 insertions(+) diff --git a/science/Makefile b/science/Makefile index 66209aa09188..15122fd8e7a1 100644 --- a/science/Makefile +++ b/science/Makefile @@ -276,6 +276,7 @@ SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pysal + SUBDIR += py-pyscf SUBDIR += py-pyteomics SUBDIR += py-qcelemental SUBDIR += py-qcengine diff --git a/science/py-pyscf/Makefile b/science/py-pyscf/Makefile new file mode 100644 index 000000000000..ba862012ec8e --- /dev/null +++ b/science/py-pyscf/Makefile @@ -0,0 +1,40 @@ +PORTNAME= pyscf +DISTVERSIONPREFIX= v +DISTVERSION= 2.0.0a-103 +DISTVERSIONSUFFIX= -ga81f201c4 +CATEGORIES= science python +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Python module for quantum chemistry + +LICENSE= BSD2CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +PY_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} +BUILD_DEPENDS= ${PY_DEPENDS} \ + cmake:devel/cmake \ + gmake:devel/gmake +LIB_DEPENDS= libcint.so:science/libcint \ + libxc.so:science/libxc \ + libxcfun.so:science/xcfun +RUN_DEPENDS= ${PY_DEPENDS} + +USES= fortran blaslapack:openblas compiler:c++11-lang python +USE_PYTHON= distutils autoplist +USE_GITHUB= yes + +POST_PLIST= fix-plist + +post-install: + @${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/pyscf/lib/lib*.so + +fix-plist: + @${REINPLACE_CMD} -e 's|.*pyscf_lib_placeholder.so$$||' ${TMPPLIST} + +do-test: install + @${PYTHON_CMD} ${FILESDIR}/test.py + +.include <bsd.port.mk> diff --git a/science/py-pyscf/distinfo b/science/py-pyscf/distinfo new file mode 100644 index 000000000000..b7ec60ae09cc --- /dev/null +++ b/science/py-pyscf/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1622919502 +SHA256 (pyscf-pyscf-v2.0.0a-103-ga81f201c4_GH0.tar.gz) = 590c37cf2a206548f3eaec3c8458f034b8e56053e510906e5a9c05ba5d1c0569 +SIZE (pyscf-pyscf-v2.0.0a-103-ga81f201c4_GH0.tar.gz) = 9510408 diff --git a/science/py-pyscf/files/patch-pyscf_lib_CMakeLists.txt b/science/py-pyscf/files/patch-pyscf_lib_CMakeLists.txt new file mode 100644 index 000000000000..1174b9fb17f1 --- /dev/null +++ b/science/py-pyscf/files/patch-pyscf_lib_CMakeLists.txt @@ -0,0 +1,22 @@ +--- pyscf/lib/CMakeLists.txt.orig 2021-06-05 19:22:32 UTC ++++ pyscf/lib/CMakeLists.txt +@@ -138,7 +138,7 @@ set(C_LINK_TEMPLATE "<CMAKE_C_COMPILER> <CMAKE_SHARED_ + set(CXX_LINK_TEMPLATE "<CMAKE_CXX_COMPILER> <CMAKE_SHARED_LIBRARY_CXX_FLAGS> <LANGUAGE_COMPILE_FLAGS> <LINK_FLAGS> <CMAKE_SHARED_LIBRARY_CREATE_CXX_FLAGS> -o <TARGET> <OBJECTS> <LINK_LIBRARIES>") + + include(ExternalProject) +-option(BUILD_LIBCINT "Using libcint for analytical gaussian integral" ON) ++option(BUILD_LIBCINT "Using libcint for analytical gaussian integral" OFF) + option(WITH_F12 "Compling F12 integrals" ON) + if(BUILD_LIBCINT) + if(NOT EXISTS "${PROJECT_SOURCE_DIR}/deps/include/cint.h") +@@ -164,8 +164,8 @@ endif() + + option(ENABLE_LIBXC "Using libxc for XC functional library" ON) + option(ENABLE_XCFUN "Using xcfun for XC functional library" ON) +-option(BUILD_LIBXC "Download and build libxc library" ON) +-option(BUILD_XCFUN "Download and build xcfun library" ON) ++option(BUILD_LIBXC "Download and build libxc library" OFF) ++option(BUILD_XCFUN "Download and build xcfun library" OFF) + + if(NOT DISABLE_DFT) + add_subdirectory(dft) diff --git a/science/py-pyscf/files/test.py b/science/py-pyscf/files/test.py new file mode 100644 index 000000000000..89ce2cc2eccf --- /dev/null +++ b/science/py-pyscf/files/test.py @@ -0,0 +1,4 @@ +from pyscf import gto, scf +mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='cc-pvdz') +mf = scf.RHF(mol) +mf.kernel() diff --git a/science/py-pyscf/pkg-descr b/science/py-pyscf/pkg-descr new file mode 100644 index 000000000000..68196e180664 --- /dev/null +++ b/science/py-pyscf/pkg-descr @@ -0,0 +1,6 @@ +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! + +WWW: https://www.pymol.org/
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