Date: Tue, 15 Nov 2022 03:06:52 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: cd3d8ed6d301 - main - science/py-mrchem: New port: MultiResolution Chemistry Message-ID: <202211150306.2AF36qRn078377@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=cd3d8ed6d30130940e7c3b36210e791d49310e36 commit cd3d8ed6d30130940e7c3b36210e791d49310e36 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-11-15 02:03:12 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-11-15 03:06:48 +0000 science/py-mrchem: New port: MultiResolution Chemistry --- science/Makefile | 1 + science/py-mrchem/Makefile | 38 ++++++++++++++++++++++++++++ science/py-mrchem/distinfo | 3 +++ science/py-mrchem/files/patch-CMakeLists.txt | 18 +++++++++++++ science/py-mrchem/pkg-descr | 6 +++++ science/py-mrchem/pkg-plist | 34 +++++++++++++++++++++++++ 6 files changed, 100 insertions(+) diff --git a/science/Makefile b/science/Makefile index c678e890407a..e83a8b47770c 100644 --- a/science/Makefile +++ b/science/Makefile @@ -341,6 +341,7 @@ SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-moltemplate + SUBDIR += py-mrchem SUBDIR += py-netCDF4 SUBDIR += py-netcdf-flattener SUBDIR += py-nibabel diff --git a/science/py-mrchem/Makefile b/science/py-mrchem/Makefile new file mode 100644 index 000000000000..5520349d83da --- /dev/null +++ b/science/py-mrchem/Makefile @@ -0,0 +1,38 @@ +PORTNAME= mrchem +DISTVERSIONPREFIX= v +DISTVERSION= 1.1.0.20221026 +CATEGORIES= science python # chemistry +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= MultiResolution Chemistry +WWW= https://github.com/MRChemSoft/mrchem + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/../LICENSE + +RUN_DEPENDS= mrchem>0:science/mrchem + +USES= cmake python shebangfix +USE_PYTHON= concurrent flavors + +USE_GITHUB= yes +GH_ACCOUNT= MRChemSoft +GH_TAGNAME= 40042fd7 + +SHEBANG_FILES= mrchem.in ../tests/*/test + +WRKSRC_SUBDIR= python + +NO_ARCH= yes + +CMAKE_ARGS= -DPython3_EXECUTABLE=${PYTHON_CMD} \ + -DCMAKE_INSTALL_BINDIR=bin \ + -DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;} + +post-install: + @${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs + +# tests should be run in science/mrchem + +.include <bsd.port.mk> diff --git a/science/py-mrchem/distinfo b/science/py-mrchem/distinfo new file mode 100644 index 000000000000..3a6d681c32ed --- /dev/null +++ b/science/py-mrchem/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1668465270 +SHA256 (MRChemSoft-mrchem-v1.1.0.20221026-40042fd7_GH0.tar.gz) = 8d6d9b50476b44f338b2fd5120113c68181f57949c1d75bfdd151de4802d62a6 +SIZE (MRChemSoft-mrchem-v1.1.0.20221026-40042fd7_GH0.tar.gz) = 4232434 diff --git a/science/py-mrchem/files/patch-CMakeLists.txt b/science/py-mrchem/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..21ac90c28839 --- /dev/null +++ b/science/py-mrchem/files/patch-CMakeLists.txt @@ -0,0 +1,18 @@ +--- CMakeLists.txt.orig 2022-11-14 23:38:18 UTC ++++ CMakeLists.txt +@@ -1,3 +1,6 @@ ++cmake_minimum_required(VERSION 3.14 FATAL_ERROR) ++project(MRChem LANGUAGES CXX) ++ + find_package(Python3 COMPONENTS Interpreter REQUIRED) + + if("${Python3_VERSION_MAJOR}.${Python3_VERSION_MINOR}" VERSION_LESS 3.6) +@@ -40,7 +43,7 @@ add_custom_target(mrchem-python + COMMENT + "Copy ${CMAKE_CURRENT_LIST_DIR}/mrchem to ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}" + ) +-add_dependencies(mrchem.x mrchem-python) ++#add_dependencies(mrchem-python) + + # configure config.py.in + configure_file( diff --git a/science/py-mrchem/pkg-descr b/science/py-mrchem/pkg-descr new file mode 100644 index 000000000000..5ff3580ec468 --- /dev/null +++ b/science/py-mrchem/pkg-descr @@ -0,0 +1,6 @@ +MRChem is a numerical real-space code for molecular electronic structure +calculations within the self-consistent field (SCF) approximations of quantum +chemistry (Hartree-Fock and Density Functional Theory). + +The code is being developed at the Hylleraas Centre for Quantum Molecular +Sciences at UiT - The Arctic University of Norway. diff --git a/science/py-mrchem/pkg-plist b/science/py-mrchem/pkg-plist new file mode 100644 index 000000000000..1a5af8c33004 --- /dev/null +++ b/science/py-mrchem/pkg-plist @@ -0,0 +1,34 @@ +bin/mrchem +%%PYTHON_SITELIBDIR%%/mrchem/CUBEparser.py +%%PYTHON_SITELIBDIR%%/mrchem/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/api.py +%%PYTHON_SITELIBDIR%%/mrchem/cli.py +%%PYTHON_SITELIBDIR%%/mrchem/config.py +%%PYTHON_SITELIBDIR%%/mrchem/helpers.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/api.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/cli.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/atoms.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/exceptions.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/getkw.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/lexer.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/actions.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/common.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/core.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/exceptions.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/helpers.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/results.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/testing.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/unicode.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/util.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/types.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/utils.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation_plumbing.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/views.py +%%PYTHON_SITELIBDIR%%/mrchem/periodictable.py +%%PYTHON_SITELIBDIR%%/mrchem/physical_constants.py +%%PYTHON_SITELIBDIR%%/mrchem/update_input_parser.py +%%PYTHON_SITELIBDIR%%/mrchem/validators.py
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