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Sun, 4 Jun 2023 20:30:58 GMT (envelope-from git) Date: Sun, 4 Jun 2023 20:30:58 GMT Message-Id: <202306042030.354KUwR0032492@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: 602af4ba35f9 - main - science/py-dftbplus: New port: DFTB+: Package for performing fast atomistic simulations List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@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: 602af4ba35f9b0f52caf88bd0a2d1e99b3d8a487 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=602af4ba35f9b0f52caf88bd0a2d1e99b3d8a487 commit 602af4ba35f9b0f52caf88bd0a2d1e99b3d8a487 Author: Yuri Victorovich AuthorDate: 2023-06-04 20:30:20 +0000 Commit: Yuri Victorovich CommitDate: 2023-06-04 20:30:54 +0000 science/py-dftbplus: New port: DFTB+: Package for performing fast atomistic simulations --- science/Makefile | 1 + science/py-dftbplus/Makefile | 25 +++++++++++++++++++++++++ science/py-dftbplus/distinfo | 3 +++ science/py-dftbplus/pkg-descr | 7 +++++++ 4 files changed, 36 insertions(+) diff --git a/science/Makefile b/science/Makefile index 3aaac77ac1e8..71dfda4a6450 100644 --- a/science/Makefile +++ b/science/Makefile @@ -313,6 +313,7 @@ SUBDIR += py-cirq-pasqal SUBDIR += py-cirq-rigetti SUBDIR += py-coards + SUBDIR += py-dftbplus SUBDIR += py-dimod SUBDIR += py-dipy SUBDIR += py-dlib diff --git a/science/py-dftbplus/Makefile b/science/py-dftbplus/Makefile new file mode 100644 index 000000000000..d6c8ea083b37 --- /dev/null +++ b/science/py-dftbplus/Makefile @@ -0,0 +1,25 @@ +PORTNAME= dftbplus +DISTVERSION= 22.2 +CATEGORIES= science +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= DFTB+: Package for performing fast atomistic simulations +WWW= https://dftbplus.org/ + +LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility) + +RUN_DEPENDS= dftbplus>0:science/dftbplus + +USES= compiler:gcc-c++11-lib fortran python shebangfix + +SHEBANG_GLOB= *.py + +USE_GITHUB= yes +USE_PYTHON= distutils autoplist + +WRKSRC_SUBDIR= tools/pythonapi + +NO_ARCH= yes + +.include diff --git a/science/py-dftbplus/distinfo b/science/py-dftbplus/distinfo new file mode 100644 index 000000000000..1058ec0a8a67 --- /dev/null +++ b/science/py-dftbplus/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1685903491 +SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df +SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024 diff --git a/science/py-dftbplus/pkg-descr b/science/py-dftbplus/pkg-descr new file mode 100644 index 000000000000..6a503b46f20d --- /dev/null +++ b/science/py-dftbplus/pkg-descr @@ -0,0 +1,7 @@ +DFTB+ is a fast and efficient versatile quantum mechanical simulation software +package. Using DFTB+ you can carry out quantum mechanical simulations similar to +density functional theory but in an approximate way, typically gaining around +two orders of magnitude in speed. + +DFTB+ can be used either as a standalone application or embeded it into other +academic or commercial simulation packages as a library.