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Sun, 19 Jun 2022 10:01:32 GMT (envelope-from git) Date: Sun, 19 Jun 2022 10:01:32 GMT Message-Id: <202206191001.25JA1WfB036266@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: 30c83a163571 - main - science/py-asap3: New port: Classical potentials for MD with ASE 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: 30c83a16357160df2b8eaacf28d3b6ad5c965eb9 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=30c83a16357160df2b8eaacf28d3b6ad5c965eb9 commit 30c83a16357160df2b8eaacf28d3b6ad5c965eb9 Author: Yuri Victorovich AuthorDate: 2022-06-19 09:52:15 +0000 Commit: Yuri Victorovich CommitDate: 2022-06-19 10:01:28 +0000 science/py-asap3: New port: Classical potentials for MD with ASE --- science/Makefile | 1 + science/py-asap3/Makefile | 24 ++++++++++++++++++++++++ science/py-asap3/distinfo | 3 +++ science/py-asap3/pkg-descr | 4 ++++ 4 files changed, 32 insertions(+) diff --git a/science/Makefile b/science/Makefile index a86421412e40..fa98002f91a9 100644 --- a/science/Makefile +++ b/science/Makefile @@ -256,6 +256,7 @@ SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-access + SUBDIR += py-asap3 SUBDIR += py-asdf SUBDIR += py-asdf-standard SUBDIR += py-asdf-transform-schemas diff --git a/science/py-asap3/Makefile b/science/py-asap3/Makefile new file mode 100644 index 000000000000..b8fceab9a29d --- /dev/null +++ b/science/py-asap3/Makefile @@ -0,0 +1,24 @@ +PORTNAME= asap3 +DISTVERSION= 3.12.8 +CATEGORIES= science python # chemistry +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Classical potentials for MD with ASE + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYNUMPY} +LIB_DEPENDS= libmpich.so:net/mpich # not sure if this is used +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} + +USES= localbase python:3.7+ +USE_PYTHON= distutils concurrent autoplist pytest + +post-install: + @${STRIP_CMD} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_asap.cpython-38.so + +.include diff --git a/science/py-asap3/distinfo b/science/py-asap3/distinfo new file mode 100644 index 000000000000..502c1464d363 --- /dev/null +++ b/science/py-asap3/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1655628206 +SHA256 (asap3-3.12.8.tar.gz) = bc0e94fb3f6ab62b5cc9f0822ae59022e83f450af6f452d159a0e34a22372d11 +SIZE (asap3-3.12.8.tar.gz) = 851171 diff --git a/science/py-asap3/pkg-descr b/science/py-asap3/pkg-descr new file mode 100644 index 000000000000..35c4e41c140e --- /dev/null +++ b/science/py-asap3/pkg-descr @@ -0,0 +1,4 @@ +ASAP is a calculator for doing large-scale classical molecular +dynamics within the Campos Atomic Simulation Environment (ASE). + +WWW: https://wiki.fysik.dtu.dk/asap