diff --git a/science/dftd4/Makefile b/science/dftd4/Makefile index aa8e5fc6d68f..d3131edce807 100644 --- a/science/dftd4/Makefile +++ b/science/dftd4/Makefile @@ -1,31 +1,32 @@ PORTNAME= dftd4 DISTVERSIONPREFIX= v -DISTVERSION= 3.7.0-31 -DISTVERSIONSUFFIX= -g476e6be +DISTVERSION= 4.1.0 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Atomic-charge dependent london dispersion correction computation WWW= https://dftd4.readthedocs.io/en/latest/ \ https://github.com/dftd4/dftd4 LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING BROKEN_aarch64= cannot open module file 'ieee_arithmetic.mod' for reading at (1): No such file or directory BUILD_DEPENDS= mstore>0:science/mstore LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ libmulticharge.so:science/multicharge \ libopenblas.so:math/openblas USES= cmake:testing fortran USE_GITHUB= yes USE_LDCONFIG= yes CMAKE_ON= BUILD_SHARED_LIBS post-patch: # see https://github.com/toml-f/toml-f/issues/51 @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt +# tests as of 4.1.0: 100% tests passed, 0 tests failed out of 6 + .include diff --git a/science/dftd4/distinfo b/science/dftd4/distinfo index 0274ee6407a9..0cce6ef6a82f 100644 --- a/science/dftd4/distinfo +++ b/science/dftd4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1762271663 -SHA256 (dftd4-dftd4-v3.7.0-31-g476e6be_GH0.tar.gz) = 6f70d17299963d51b59ae79372a7a01caf896a6103ccf636cfdc87465eb47971 -SIZE (dftd4-dftd4-v3.7.0-31-g476e6be_GH0.tar.gz) = 466471 +TIMESTAMP = 1774760157 +SHA256 (dftd4-dftd4-v4.1.0_GH0.tar.gz) = cddb4b3e3c39163a5462fa67c9edd9eefb381fc8f376a9b274036087665dbb77 +SIZE (dftd4-dftd4-v4.1.0_GH0.tar.gz) = 481209 diff --git a/science/dftd4/pkg-plist b/science/dftd4/pkg-plist index 35758c3ce35d..12241581d505 100644 --- a/science/dftd4/pkg-plist +++ b/science/dftd4/pkg-plist @@ -1,43 +1,42 @@ bin/dftd4 include/dftd4.h include/dftd4/dftd4.mod include/dftd4/dftd4_api.mod include/dftd4/dftd4_blas.mod -include/dftd4/dftd4_charge.mod include/dftd4/dftd4_cutoff.mod include/dftd4/dftd4_damping.mod include/dftd4/dftd4_damping_atm.mod include/dftd4/dftd4_damping_rational.mod include/dftd4/dftd4_data.mod include/dftd4/dftd4_data_covrad.mod include/dftd4/dftd4_data_en.mod include/dftd4/dftd4_data_hardness.mod include/dftd4/dftd4_data_r4r2.mod include/dftd4/dftd4_data_wfpair.mod include/dftd4/dftd4_data_zeff.mod include/dftd4/dftd4_disp.mod include/dftd4/dftd4_model.mod include/dftd4/dftd4_model_d4.mod include/dftd4/dftd4_model_d4s.mod include/dftd4/dftd4_model_type.mod include/dftd4/dftd4_model_utils.mod include/dftd4/dftd4_ncoord.mod include/dftd4/dftd4_numdiff.mod include/dftd4/dftd4_output.mod include/dftd4/dftd4_param.mod include/dftd4/dftd4_reference.mod include/dftd4/dftd4_utils.mod include/dftd4/dftd4_version.mod lib/cmake/dftd4/Findcustom-blas.cmake lib/cmake/dftd4/Findmctc-lib.cmake lib/cmake/dftd4/Findmstore.cmake lib/cmake/dftd4/Findmulticharge.cmake lib/cmake/dftd4/dftd4-config-version.cmake lib/cmake/dftd4/dftd4-config.cmake lib/cmake/dftd4/dftd4-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/dftd4/dftd4-targets.cmake lib/cmake/dftd4/dftd4-utils.cmake lib/libdftd4.so -lib/libdftd4.so.3 -lib/libdftd4.so.3.7.0 +lib/libdftd4.so.4 +lib/libdftd4.so.4.1.0 libdata/pkgconfig/dftd4.pc diff --git a/science/py-dftd4/Makefile b/science/py-dftd4/Makefile index bd89908e3afd..1da18914b99b 100644 --- a/science/py-dftd4/Makefile +++ b/science/py-dftd4/Makefile @@ -1,27 +1,28 @@ PORTNAME= dftd4 -DISTVERSION= 3.7.0 +DISTVERSION= 4.1.0 CATEGORIES= science python # chemistry MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Python API of the DFT-D4 project WWW= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4/ LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}cffi>0:devel/py-cffi@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}meson-python>0:devel/meson-python@${PY_FLAVOR} \ + ${PY_SETUPTOOLS} \ ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} LIB_DEPENDS= libdftd4.so:science/dftd4 RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}cffi>0:devel/py-cffi@${PY_FLAVOR} \ ${PYNUMPY} USES= pkgconfig python USE_PYTHON= pep517 autoplist post-install: @${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/dftd4/_libdftd4${PYTHON_TAG}.so .include diff --git a/science/py-dftd4/distinfo b/science/py-dftd4/distinfo index 948511154dd1..7545fe6f80ba 100644 --- a/science/py-dftd4/distinfo +++ b/science/py-dftd4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1725081389 -SHA256 (dftd4-3.7.0.tar.gz) = 2e0d3504038358b8a82fdd21912b7765d416a58ebedbdd44f2ca8d2e88339ad7 -SIZE (dftd4-3.7.0.tar.gz) = 534687 +TIMESTAMP = 1774777208 +SHA256 (dftd4-4.1.0.tar.gz) = d1c3d69ab928c4774901fdc8a0aba0e3995365e9bcd9f89f7884585fb8ee3892 +SIZE (dftd4-4.1.0.tar.gz) = 665787 diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index 70dc71e01d3f..b52185255728 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,43 +1,43 @@ PORTNAME= qcengine DISTVERSION= 0.30.0 -PORTREVISION= 4 +PORTREVISION= 5 CATEGORIES= science python # chemistry MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) WWW= https://github.com/MolSSI/QCEngine LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pydantic2>=1.8.2:devel/py-pydantic2@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pyyaml>=0:devel/py-pyyaml@${PY_FLAVOR} TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ dftd3:science/dftd3 \ dftd4:science/dftd4 \ mctc-gcp:science/gcp \ mopac:science/mopac \ mp2d:science/mp2d \ mrchem:science/py-mrchem@${PY_FLAVOR} \ nwchem:science/nwchem \ psi4:science/psi4 \ rdkit>0:science/rdkit \ s-dftd3:science/simple-dftd3 \ xtb:science/xtb \ ${PYTHON_PKGNAMEPREFIX}dftd4>0:science/py-dftd4@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR} # last dependencies above are for specific quantum chemistry packages to test with TODO torchani,openmm,torsiondrive,mdi USES= python USE_PYTHON= distutils concurrent autoplist pytest # 1 tests fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293 NO_ARCH= yes .include