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ESMTPS id 4NBB0q3VwGz166v; Tue, 15 Nov 2022 03:06:51 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 2AF36p07078350; Tue, 15 Nov 2022 03:06:51 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2AF36pMB078349; Tue, 15 Nov 2022 03:06:51 GMT (envelope-from git) Date: Tue, 15 Nov 2022 03:06:51 GMT Message-Id: <202211150306.2AF36pMB078349@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 297ec918b5fd - main - science/mrchem: New port: MultiResolution Chemistry List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 297ec918b5fdb25b844c9c50d8bdd9059663b3b5 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=297ec918b5fdb25b844c9c50d8bdd9059663b3b5 commit 297ec918b5fdb25b844c9c50d8bdd9059663b3b5 Author: Yuri Victorovich AuthorDate: 2022-11-15 01:56:21 +0000 Commit: Yuri Victorovich CommitDate: 2022-11-15 03:06:47 +0000 science/mrchem: New port: MultiResolution Chemistry --- science/Makefile | 1 + science/mrchem/Makefile | 53 ++++++++ science/mrchem/distinfo | 3 + science/mrchem/files/patch-cmake_custom_main.cmake | 11 ++ science/mrchem/pkg-descr | 6 + science/mrchem/pkg-plist | 149 +++++++++++++++++++++ 6 files changed, 223 insertions(+) diff --git a/science/Makefile b/science/Makefile index 3f666717d097..c678e890407a 100644 --- a/science/Makefile +++ b/science/Makefile @@ -190,6 +190,7 @@ SUBDIR += mopac SUBDIR += mpb SUBDIR += mpqc + SUBDIR += mrchem SUBDIR += mrcpp SUBDIR += msms SUBDIR += mstore diff --git a/science/mrchem/Makefile b/science/mrchem/Makefile new file mode 100644 index 000000000000..44220c1ead0d --- /dev/null +++ b/science/mrchem/Makefile @@ -0,0 +1,53 @@ +PORTNAME= mrchem +DISTVERSIONPREFIX= v +DISTVERSION= 1.1.0.20221026 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= MultiResolution Chemistry +WWW= https://github.com/MRChemSoft/mrchem + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= nlohmann-json>0:devel/nlohmann-json +LIB_DEPENDS= libmrcpp.so:science/mrcpp \ + libxcfun.so:science/xcfun + +USES= cmake:testing compiler:c++14-lang eigen:3 shebangfix + +USE_GITHUB= yes +GH_ACCOUNT= MRChemSoft +GH_TAGNAME= 40042fd7 + +SHEBANG_FILES= python/mrchem.in tests/*/test + +OPTIONS_DEFINE= ARCH_FLAGS PYTHON # the Python module also exists in the separate port science/py-mrchem, so it should be off by default here +OPTIONS_SINGLE= MPI +OPTIONS_SINGLE_MPI= NOMPI MPICH OPENMPI +OPTIONS_DEFAULT= MPICH +OPTIONS_SUB= yes + +ARCH_FLAGS_DESC= Enable architecture-specific compiler flags +ARCH_FLAGS_CMAKE_BOOL= ENABLE_ARCH_FLAGS + +NOMPI_DESC= Build without parallel processing support + +MPICH_USES= mpi:mpich +MPICH_CMAKE_ON= -DENABLE_MPI=ON + +OPENMPI_USES= mpi:openmpi +OPENMPI_CMAKE_ON= -DENABLE_MPI=ON +OPENMPI_BROKEN= fails to compile with OpenMPI, see https://github.com/MRChemSoft/mrchem/issues/438 + +PYTHON_USES= python +PYTHON_CMAKE_BOOL= BUILD_PYTHON +PYTHON_CMAKE_ON= -DPython3_EXECUTABLE=${PYTHON_CMD} \ + -DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;} + +post-install-PYTHON-on: + @${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs + +# tests require the port to be built with PYTHON=ON + +.include diff --git a/science/mrchem/distinfo b/science/mrchem/distinfo new file mode 100644 index 000000000000..3a6d681c32ed --- /dev/null +++ b/science/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/mrchem/files/patch-cmake_custom_main.cmake b/science/mrchem/files/patch-cmake_custom_main.cmake new file mode 100644 index 000000000000..5f9e8a0e42cc --- /dev/null +++ b/science/mrchem/files/patch-cmake_custom_main.cmake @@ -0,0 +1,11 @@ +--- cmake/custom/main.cmake.orig 2022-10-26 08:49:22 UTC ++++ cmake/custom/main.cmake +@@ -62,5 +62,7 @@ include(${PROJECT_SOURCE_DIR}/external/upstream/fetch_ + set(CMAKE_BUILD_TYPE ${_build_type}) + + add_subdirectory(src) +-add_subdirectory(python) ++if (BUILD_PYTHON) ++ add_subdirectory(python) ++endif() + add_subdirectory(pilot) diff --git a/science/mrchem/pkg-descr b/science/mrchem/pkg-descr new file mode 100644 index 000000000000..5ff3580ec468 --- /dev/null +++ b/science/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/mrchem/pkg-plist b/science/mrchem/pkg-plist new file mode 100644 index 000000000000..207f48d873c9 --- /dev/null +++ b/science/mrchem/pkg-plist @@ -0,0 +1,149 @@ +%%PYTHON%%bin/mrchem +bin/mrchem.x +include/MRChem/config.h +include/MRChem/driver.h +include/MRChem/mrchem.h +include/MRChem/mrenv.h +include/MRChem/parallel.h +include/MRChem/version.h +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/CUBEparser.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/api.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/cli.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/config.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/helpers.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/api.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/cli.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/atoms.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/exceptions.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/getkw.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/lexer.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/actions.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/common.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/core.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/exceptions.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/helpers.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/results.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/testing.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/unicode.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/util.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/types.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/utils.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation_plumbing.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/views.py 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