Date: Thu, 6 Sep 2018 06:31:28 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r479085 - in head/science: . lammps Message-ID: <201809060631.w866VSv5068049@repo.freebsd.org>
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Author: yuri Date: Thu Sep 6 06:31:27 2018 New Revision: 479085 URL: https://svnweb.freebsd.org/changeset/ports/479085 Log: New port: science/lammps: Classical molecular dynamics code with a focus on materials modeling Added: head/science/lammps/ head/science/lammps/Makefile (contents, props changed) head/science/lammps/distinfo (contents, props changed) head/science/lammps/pkg-descr (contents, props changed) head/science/lammps/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu Sep 6 05:14:01 2018 (r479084) +++ head/science/Makefile Thu Sep 6 06:31:27 2018 (r479085) @@ -97,6 +97,7 @@ SUBDIR += kalzium SUBDIR += kalzium-kde4 SUBDIR += kst2 + SUBDIR += lammps SUBDIR += lamprop SUBDIR += libaec SUBDIR += libccp4 Added: head/science/lammps/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/lammps/Makefile Thu Sep 6 06:31:27 2018 (r479085) @@ -0,0 +1,33 @@ +# $FreeBSD$ + +PORTNAME= lammps +PORTVERSION= ${GH_TAGNAME:C/stable_([0-9]{1,2})([A-Z][a-z][a-z])([0-9]{4})/\3.\2.\1/S/Jan/01/S/Feb/02/S/Mar/03/S/Apr/04/S/May/05/S/Jun/06/S/Jul/07/S/Aug/08/S/Sep/09/S/Oct/10/S/Nov/11/S/Dec/12/} +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Classical molecular dynamics code with a focus on materials modeling + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libpng16.so:graphics/png \ + libmpi_cxx.so:net/openmpi + +USES= cmake:outsource eigen:3 jpeg shebangfix +USE_GITHUB= yes +GH_TAGNAME= stable_22Aug2018 +SHEBANG_GLOB= *.sh *.bash +SHEBANG_FILES= lib/kokkos/bin/nvcc_wrapper + +CMAKE_SOURCE_PATH= ${WRKSRC}/cmake + +OPTIONS_DEFINE= FFMPEG +OPTIONS_DEFAULT= FFMPEG + +FFMPEG_BUILD_DEPENDS= ffmpeg:multimedia/ffmpeg +FFMPEG_RUN_DEPENDS= ffmpeg:multimedia/ffmpeg + +post-patch-FFMPEG-off: + @${REINPLACE_CMD} 's|find_program(FFMPEG_EXECUTABLE|#&|' ${WRKSRC}/CMakeLists.txt + +.include <bsd.port.mk> Added: head/science/lammps/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/lammps/distinfo Thu Sep 6 06:31:27 2018 (r479085) @@ -0,0 +1,3 @@ +TIMESTAMP = 1536211844 +SHA256 (lammps-lammps-2018.08.22-stable_22Aug2018_GH0.tar.gz) = 78e7b389523d2fd5243a6f2daab72667907980d31bee22e44b64122c3afc9f04 +SIZE (lammps-lammps-2018.08.22-stable_22Aug2018_GH0.tar.gz) = 108761541 Added: head/science/lammps/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/lammps/pkg-descr Thu Sep 6 06:31:27 2018 (r479085) @@ -0,0 +1,16 @@ +LAMMPS is a classical molecular dynamics code with a focus on materials +modeling. It's an acronym for Large-scale Atomic/Molecular Massively Parallel +Simulator. + +LAMMPS has potentials for solid-state materials (metals, semiconductors) and +soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. +It can be used to model atoms or, more generically, as a parallel particle +simulator at the atomic, meso, or continuum scale. + +LAMMPS runs on single processors or in parallel using message-passing techniques +and a spatial-decomposition of the simulation domain. Many of its models have +versions that provide accelerated performance on CPUs, GPUs, and Intel Xeon +Phis. The code is designed to be easy to modify or extend with new +functionality. + +WWW: https://lammps.sandia.gov/ Added: head/science/lammps/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/lammps/pkg-plist Thu Sep 6 06:31:27 2018 (r479085) @@ -0,0 +1,146 @@ +bin/lmp +etc/profile.d/lammps.csh +etc/profile.d/lammps.sh +%%DATADIR%%/potentials/potentials/Ag_u3.eam +%%DATADIR%%/potentials/potentials/AlCu.adp +%%DATADIR%%/potentials/potentials/AlCu.bop.table +%%DATADIR%%/potentials/potentials/AlCu.eam.alloy +%%DATADIR%%/potentials/potentials/AlFe_mm.eam.fs +%%DATADIR%%/potentials/potentials/AlO.eam.alloy +%%DATADIR%%/potentials/potentials/AlO.streitz +%%DATADIR%%/potentials/potentials/AlSiMgCuFe.meam +%%DATADIR%%/potentials/potentials/Al_jnp.eam +%%DATADIR%%/potentials/potentials/Al_jpc.agni +%%DATADIR%%/potentials/potentials/Al_mm.eam.fs +%%DATADIR%%/potentials/potentials/Al_prb.agni +%%DATADIR%%/potentials/potentials/Al_zhou.eam.alloy +%%DATADIR%%/potentials/potentials/Au_u3.eam +%%DATADIR%%/potentials/potentials/BN.extep +%%DATADIR%%/potentials/potentials/BNC.tersoff +%%DATADIR%%/potentials/potentials/BNCH-old.ILP +%%DATADIR%%/potentials/potentials/BNCH.ILP +%%DATADIR%%/potentials/potentials/C.lcbop +%%DATADIR%%/potentials/potentials/CC.KC +%%DATADIR%%/potentials/potentials/CC.KC-full +%%DATADIR%%/potentials/potentials/CCu_v2.bop.table +%%DATADIR%%/potentials/potentials/CH.KC +%%DATADIR%%/potentials/potentials/CH.airebo +%%DATADIR%%/potentials/potentials/CH.airebo-m +%%DATADIR%%/potentials/potentials/CdTe.bop.table +%%DATADIR%%/potentials/potentials/CdTe.sw +%%DATADIR%%/potentials/potentials/CdTeSe.bop.table +%%DATADIR%%/potentials/potentials/CdTeZnSeHgS0.sw +%%DATADIR%%/potentials/potentials/CdZnTe_v1.bop.table +%%DATADIR%%/potentials/potentials/CdZnTe_v2.bop.table +%%DATADIR%%/potentials/potentials/CoAl.eam.alloy +%%DATADIR%%/potentials/potentials/Cu.meam +%%DATADIR%%/potentials/potentials/CuH.bop.table +%%DATADIR%%/potentials/potentials/CuNi.eam.alloy +%%DATADIR%%/potentials/potentials/CuTa.eam.alloy +%%DATADIR%%/potentials/potentials/CuTa_eam.poly +%%DATADIR%%/potentials/potentials/CuZr_mm.eam.fs +%%DATADIR%%/potentials/potentials/Cu_mishin1.eam.alloy +%%DATADIR%%/potentials/potentials/Cu_smf7.eam +%%DATADIR%%/potentials/potentials/Cu_u3.eam +%%DATADIR%%/potentials/potentials/Cu_u6.eam +%%DATADIR%%/potentials/potentials/Cu_zhou.eam.alloy +%%DATADIR%%/potentials/potentials/FeCr.cdeam +%%DATADIR%%/potentials/potentials/FeP_mm.eam.fs +%%DATADIR%%/potentials/potentials/Fe_mm.eam.fs +%%DATADIR%%/potentials/potentials/GaAs.bop.table +%%DATADIR%%/potentials/potentials/GaN.sw +%%DATADIR%%/potentials/potentials/GaN.tersoff +%%DATADIR%%/potentials/potentials/GaN_sw.poly +%%DATADIR%%/potentials/potentials/GaN_tersoff.poly +%%DATADIR%%/potentials/potentials/Ge.tersoff +%%DATADIR%%/potentials/potentials/He_He_JW2013.table +%%DATADIR%%/potentials/potentials/InP.vashishta +%%DATADIR%%/potentials/potentials/MOH.nb3b.harmonic +%%DATADIR%%/potentials/potentials/Mg_mm.eam.fs +%%DATADIR%%/potentials/potentials/Mo5.2.mgpt.README +%%DATADIR%%/potentials/potentials/Mo5.2.mgpt.parmin +%%DATADIR%%/potentials/potentials/Mo5.2.mgpt.potin +%%DATADIR%%/potentials/potentials/Mo_Chen_PRM2017.snap +%%DATADIR%%/potentials/potentials/Mo_Chen_PRM2017.snapcoeff +%%DATADIR%%/potentials/potentials/Mo_Chen_PRM2017.snapparam +%%DATADIR%%/potentials/potentials/Ni.adp +%%DATADIR%%/potentials/potentials/Ni.meam +%%DATADIR%%/potentials/potentials/NiAlH_jea.eam.alloy +%%DATADIR%%/potentials/potentials/NiAlH_jea.eam.fs +%%DATADIR%%/potentials/potentials/Ni_smf7.eam +%%DATADIR%%/potentials/potentials/Ni_u3.eam +%%DATADIR%%/potentials/potentials/Pd_u3.eam +%%DATADIR%%/potentials/potentials/Pt_u3.eam +%%DATADIR%%/potentials/potentials/README +%%DATADIR%%/potentials/potentials/README.reax +%%DATADIR%%/potentials/potentials/Si.b.meam.sw.spline +%%DATADIR%%/potentials/potentials/Si.edip +%%DATADIR%%/potentials/potentials/Si.sw +%%DATADIR%%/potentials/potentials/Si.tersoff +%%DATADIR%%/potentials/potentials/Si.tersoff.mod +%%DATADIR%%/potentials/potentials/Si.tersoff.modc +%%DATADIR%%/potentials/potentials/SiC.edip +%%DATADIR%%/potentials/potentials/SiC.gw +%%DATADIR%%/potentials/potentials/SiC.gw.zbl +%%DATADIR%%/potentials/potentials/SiC.meam +%%DATADIR%%/potentials/potentials/SiC.tersoff +%%DATADIR%%/potentials/potentials/SiC.tersoff.zbl +%%DATADIR%%/potentials/potentials/SiC.vashishta +%%DATADIR%%/potentials/potentials/SiCGe.tersoff +%%DATADIR%%/potentials/potentials/SiC_1989.tersoff +%%DATADIR%%/potentials/potentials/SiC_1990.tersoff +%%DATADIR%%/potentials/potentials/SiC_1994.tersoff +%%DATADIR%%/potentials/potentials/SiC_Erhart-Albe.tersoff +%%DATADIR%%/potentials/potentials/SiO.1990.vashishta +%%DATADIR%%/potentials/potentials/SiO.1994.vashishta +%%DATADIR%%/potentials/potentials/SiO.1997.vashishta +%%DATADIR%%/potentials/potentials/SiO.tersoff +%%DATADIR%%/potentials/potentials/Si_1.meam.spline +%%DATADIR%%/potentials/potentials/Si_2.meam.spline +%%DATADIR%%/potentials/potentials/Ta06A.snap +%%DATADIR%%/potentials/potentials/Ta06A.snapcoeff +%%DATADIR%%/potentials/potentials/Ta06A.snapparam +%%DATADIR%%/potentials/potentials/Ta4.mgpt.README +%%DATADIR%%/potentials/potentials/Ta4.mgpt.parmin +%%DATADIR%%/potentials/potentials/Ta4.mgpt.potin +%%DATADIR%%/potentials/potentials/Ta6.8x.mgpt.README +%%DATADIR%%/potentials/potentials/Ta6.8x.mgpt.parmin +%%DATADIR%%/potentials/potentials/Ta6.8x.mgpt.potin +%%DATADIR%%/potentials/potentials/Ti.meam.spline +%%DATADIR%%/potentials/potentials/Ti.meam.sw.spline +%%DATADIR%%/potentials/potentials/TiO.meam.spline +%%DATADIR%%/potentials/potentials/V6.1.mgpt.README +%%DATADIR%%/potentials/potentials/V6.1.mgpt.parmin +%%DATADIR%%/potentials/potentials/V6.1.mgpt.potin +%%DATADIR%%/potentials/potentials/VFe_mm.eam.fs +%%DATADIR%%/potentials/potentials/WL.meam +%%DATADIR%%/potentials/potentials/W_2940_2017_2.snap +%%DATADIR%%/potentials/potentials/W_2940_2017_2.snapcoeff +%%DATADIR%%/potentials/potentials/W_2940_2017_2.snapparam +%%DATADIR%%/potentials/potentials/W_2940_2017_2_He_JW2013.snap +%%DATADIR%%/potentials/potentials/W_He_JW2013.table +%%DATADIR%%/potentials/potentials/W_zhou.eam.alloy +%%DATADIR%%/potentials/potentials/Zr_mm.eam.fs +%%DATADIR%%/potentials/potentials/charmm22.cmap +%%DATADIR%%/potentials/potentials/charmm36.cmap +%%DATADIR%%/potentials/potentials/ci-reaxFF_ZBL.dat +%%DATADIR%%/potentials/potentials/ffield.ci-reax.CH +%%DATADIR%%/potentials/potentials/ffield.comb +%%DATADIR%%/potentials/potentials/ffield.comb3 +%%DATADIR%%/potentials/potentials/ffield.eim +%%DATADIR%%/potentials/potentials/ffield.reax.AB +%%DATADIR%%/potentials/potentials/ffield.reax.AuO +%%DATADIR%%/potentials/potentials/ffield.reax.FC +%%DATADIR%%/potentials/potentials/ffield.reax.Fe_O_C_H +%%DATADIR%%/potentials/potentials/ffield.reax.V_O_C_H +%%DATADIR%%/potentials/potentials/ffield.reax.ZnOH +%%DATADIR%%/potentials/potentials/ffield.reax.budzien +%%DATADIR%%/potentials/potentials/ffield.reax.cho +%%DATADIR%%/potentials/potentials/ffield.reax.lg +%%DATADIR%%/potentials/potentials/ffield.reax.mattsson +%%DATADIR%%/potentials/potentials/ffield.reax.rdx +%%DATADIR%%/potentials/potentials/ffield.smtbq.Al +%%DATADIR%%/potentials/potentials/ffield.smtbq.Al2O3 +%%DATADIR%%/potentials/potentials/ffield.smtbq.TiO2 +%%DATADIR%%/potentials/potentials/lib.comb3 +%%DATADIR%%/potentials/potentials/library.meam
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