Date: Thu, 3 Aug 2023 07:02:14 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: 6db35e2e57bd - main - science/py-dftd4: New port: Python API of the DFT-D4 project Message-ID: <202308030702.37372ExY094811@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=6db35e2e57bdeb361f5898c296c25991fd5021a7 commit 6db35e2e57bdeb361f5898c296c25991fd5021a7 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2023-08-03 07:00:47 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2023-08-03 07:02:07 +0000 science/py-dftd4: New port: Python API of the DFT-D4 project --- science/Makefile | 1 + science/py-dftd4/Makefile | 27 +++++++++++++++++++++++++++ science/py-dftd4/distinfo | 3 +++ science/py-dftd4/pkg-descr | 4 ++++ 4 files changed, 35 insertions(+) diff --git a/science/Makefile b/science/Makefile index 0a3c26bb4dd5..7694032d6482 100644 --- a/science/Makefile +++ b/science/Makefile @@ -314,6 +314,7 @@ SUBDIR += py-cirq-rigetti SUBDIR += py-coards SUBDIR += py-dftbplus + SUBDIR += py-dftd4 SUBDIR += py-dimod SUBDIR += py-dipy SUBDIR += py-dlib diff --git a/science/py-dftd4/Makefile b/science/py-dftd4/Makefile new file mode 100644 index 000000000000..6f6a6e65e03d --- /dev/null +++ b/science/py-dftd4/Makefile @@ -0,0 +1,27 @@ +PORTNAME= dftd4 +DISTVERSION= 3.5.0 +CATEGORIES= science python +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} \ + ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${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_EXT_SUFFIX}.so + +.include <bsd.port.mk> diff --git a/science/py-dftd4/distinfo b/science/py-dftd4/distinfo new file mode 100644 index 000000000000..ac76ad4f6c70 --- /dev/null +++ b/science/py-dftd4/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1691044768 +SHA256 (dftd4-3.5.0.tar.gz) = 4f4cd5c611da558756095b34675cb038192baaae44fd7537e22676742f2f79dd +SIZE (dftd4-3.5.0.tar.gz) = 495370 diff --git a/science/py-dftd4/pkg-descr b/science/py-dftd4/pkg-descr new file mode 100644 index 000000000000..834ce786d6db --- /dev/null +++ b/science/py-dftd4/pkg-descr @@ -0,0 +1,4 @@ +py-dftd4 is a python binding for dftd4 (D4). + +D4 is a generally applicable atomic-charge dependent london dispersion +correction calculator.
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