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Tue, 24 May 2022 01:54:10 GMT (envelope-from git) Date: Tue, 24 May 2022 01:54:10 GMT Message-Id: <202205240154.24O1sALU094000@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: 861dc058cbf2 - main - science/q: New port: Molecular Dynamics (MD) tools 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: 861dc058cbf22c8ed2bd0b69bb8492428b6566ad Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; 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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=861dc058cbf22c8ed2bd0b69bb8492428b6566ad commit 861dc058cbf22c8ed2bd0b69bb8492428b6566ad Author: Yuri Victorovich AuthorDate: 2022-05-24 01:53:47 +0000 Commit: Yuri Victorovich CommitDate: 2022-05-24 01:54:08 +0000 science/q: New port: Molecular Dynamics (MD) tools --- science/Makefile | 1 + science/q/Makefile | 35 +++++++++++++++++++++++++++++++++++ science/q/distinfo | 3 +++ science/q/pkg-descr | 8 ++++++++ 4 files changed, 47 insertions(+) diff --git a/science/Makefile b/science/Makefile index dac52660806c..4d7200d9d13b 100644 --- a/science/Makefile +++ b/science/Makefile @@ -345,6 +345,7 @@ SUBDIR += py-veusz SUBDIR += pybrain SUBDIR += pynn + SUBDIR += q SUBDIR += qbox SUBDIR += qcl SUBDIR += qiskit-aer diff --git a/science/q/Makefile b/science/q/Makefile new file mode 100644 index 000000000000..587e3c03ed98 --- /dev/null +++ b/science/q/Makefile @@ -0,0 +1,35 @@ +PORTNAME= q +DISTVERSIONPREFIX= v +DISTVERSION= 6.0 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Molecular Dynamics (MD) tools + +LICENSE= GPLv2+ +LICENSE_FILE= ${WRKSRC}/../LICENSE + +USES= fortran gmake + +USE_GITHUB= yes +GH_ACCOUNT= qusers +GH_PROJECT= Q6 + +MAKEFILE= makefile + +WRKSRC_SUBDIR= src + +BINARY_ALIAS= make=${GMAKE} gfortran=gfortran${GCC_DEFAULT} + +MAKE_JOBS_UNSAFE= yes + +EXECUTABLES= Qcalc6 Qdum6 Qdyn6 Qfep6 Qpi6 Qprep6 + +PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1/} + +do-install: +.for e in ${EXECUTABLES} + ${INSTALL_PROGRAM} ${WRKSRC}/../bin/${e} ${STAGEDIR}${PREFIX}/bin +.endfor + +.include diff --git a/science/q/distinfo b/science/q/distinfo new file mode 100644 index 000000000000..d50fb314c2ac --- /dev/null +++ b/science/q/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1653355287 +SHA256 (qusers-Q6-v6.0_GH0.tar.gz) = 7d83af06484eb85583620d0791bca7c14e7e34bf380ee1ce27ec7eeab6a01245 +SIZE (qusers-Q6-v6.0_GH0.tar.gz) = 10608832 diff --git a/science/q/pkg-descr b/science/q/pkg-descr new file mode 100644 index 000000000000..0f832a3222cd --- /dev/null +++ b/science/q/pkg-descr @@ -0,0 +1,8 @@ +Q is a set of Molecular Dynamics (MD) tools tailored to the following +specific kinds of free energy calculations: +1. Free Energy Perturbation (FEP) +2. Empirical Valence Bond (EVB) +3. Linear Interaction Energies (LIE) +4. Quantum Classical Path (QCP) + +WWW: https://github.com/qusers/Q6