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Wed, 19 Jan 2022 07:05:16 GMT (envelope-from git) Date: Wed, 19 Jan 2022 07:05:16 GMT Message-Id: <202201190705.20J75Goi021871@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: 090ecb7bea21 - main - science/chimes-calculator: New port: Chebyshev Interaction Model for Efficient Simulation 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: 090ecb7bea2104bb38aa25a1dd63ffca44e3466b Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; 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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=090ecb7bea2104bb38aa25a1dd63ffca44e3466b commit 090ecb7bea2104bb38aa25a1dd63ffca44e3466b Author: Yuri Victorovich AuthorDate: 2022-01-19 07:03:50 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-19 07:05:13 +0000 science/chimes-calculator: New port: Chebyshev Interaction Model for Efficient Simulation --- science/Makefile | 1 + science/chimes-calculator/Makefile | 24 ++++++++++++++++++++++++ science/chimes-calculator/distinfo | 3 +++ science/chimes-calculator/pkg-descr | 19 +++++++++++++++++++ science/chimes-calculator/pkg-plist | 15 +++++++++++++++ 5 files changed, 62 insertions(+) diff --git a/science/Makefile b/science/Makefile index ba1d4a70bcf9..addc9d671521 100644 --- a/science/Makefile +++ b/science/Makefile @@ -48,6 +48,7 @@ SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel + SUBDIR += chimes-calculator SUBDIR += chrono SUBDIR += clhep SUBDIR += clipper diff --git a/science/chimes-calculator/Makefile b/science/chimes-calculator/Makefile new file mode 100644 index 000000000000..b637a98d97bc --- /dev/null +++ b/science/chimes-calculator/Makefile @@ -0,0 +1,24 @@ +PORTNAME= chimes-calculator +DISTVERSIONPREFIX= v. +DISTVERSION= 1.0.2 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Chebyshev Interaction Model for Efficient Simulation + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:testing fortran shebangfix python:3.7+,test +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= rk-lindsey +GH_PROJECT= ${PORTNAME:C/-/_/} + +SHEBANG_GLOB= *.sh + +post-patch: + @${REINPLACE_CMD} -e 's|PYTH3=python.*|PYTH3=${PYTHON_CMD}|' ${WRKSRC}/serial_interface/tests/run_tests.sh + +.include diff --git a/science/chimes-calculator/distinfo b/science/chimes-calculator/distinfo new file mode 100644 index 000000000000..03cace158644 --- /dev/null +++ b/science/chimes-calculator/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1642573773 +SHA256 (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 9795e293b8cf43e04c438a96400905479d0620a05af616abedd09f8f3a61f468 +SIZE (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 1187996 diff --git a/science/chimes-calculator/pkg-descr b/science/chimes-calculator/pkg-descr new file mode 100644 index 000000000000..4ad922df6f39 --- /dev/null +++ b/science/chimes-calculator/pkg-descr @@ -0,0 +1,19 @@ +The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is +a machine-learned interatomic potential that can target chemical +reactivity. ChIMES models are able to approach quantum-accuracy +through a systematically improvable explicitly many-bodied basis +comprised of linear combinations of Chebyshev polynomials. ChIMES has +successfully been applied to a number of condensed phase systems, +including water under ambient and extreme conditions, molten carbon, +and liquid carbon monoxide under planetary interior conditions. ChIMES +can also be used as a many-body repulsive energy for the density +functional based tight binding (DFTB) method. + +The ChIMES calculator comprises a flexible tool set for evaluating +ChIMES interactions (e.g. in simulations, single point calculations, +etc). Users have the option of directly embedding the ChIMES +calculator within their codes, or evaluating interactions through the +beginner-friendly serial interface, each of which have Python, C++, C, +and FORTRAN API's. + +WWW: https://github.com/rk-lindsey/chimes_calculator diff --git a/science/chimes-calculator/pkg-plist b/science/chimes-calculator/pkg-plist new file mode 100644 index 000000000000..e522adb6d982 --- /dev/null +++ b/science/chimes-calculator/pkg-plist @@ -0,0 +1,15 @@ +bin/chimescalc +include/chimescalc/chimesFF.h +include/chimescalc/chimescalc_C.h +include/chimescalc/chimescalc_serial_C.h +include/chimescalc/modfiles/chimescalc.mod +include/chimescalc/modfiles/chimescalc_serial.mod +include/chimescalc/modfiles/chimescalc_serial08.mod +include/chimescalc/serial_chimes_interface.h +lib/cmake/chimescalc/chimescalc-config-version.cmake +lib/cmake/chimescalc/chimescalc-config.cmake +lib/cmake/chimescalc/chimescalc-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/chimescalc/chimescalc-targets.cmake +lib/libchimescalc.so +lib/libchimescalc_dl.so +lib/libchimescalc_fortran.so