Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 479084) +++ head/science/Makefile (revision 479085) @@ -1,276 +1,277 @@ # $FreeBSD$ # COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += InsightToolkit SUBDIR += MOOSE-neural-simulator SUBDIR += PETSc SUBDIR += R-cran-AMORE SUBDIR += R-cran-DCluster SUBDIR += R-cran-Epi SUBDIR += R-cran-bayesm SUBDIR += R-cran-cmprsk SUBDIR += R-cran-e1071 SUBDIR += R-cran-eco SUBDIR += R-cran-epicalc SUBDIR += R-cran-etm SUBDIR += R-cran-fastICA SUBDIR += R-cran-kernlab SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += abinit SUBDIR += afni SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += atom SUBDIR += atompaw SUBDIR += avogadro SUBDIR += bddsolve SUBDIR += bft SUBDIR += bodr SUBDIR += brian SUBDIR += buddy SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdo SUBDIR += cgnslib SUBDIR += cgribex SUBDIR += checkmol SUBDIR += chemical-mime-data SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += chrono SUBDIR += clhep SUBDIR += clipper SUBDIR += colt SUBDIR += coot SUBDIR += cp2k SUBDIR += crf++ SUBDIR += dalton SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor SUBDIR += dft_tools SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += eccodes SUBDIR += ecs SUBDIR += epte SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fleur SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gabedit SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs SUBDIR += gsmc SUBDIR += gtamsanalyzer SUBDIR += gwyddion SUBDIR += h5utils SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kalzium-kde4 SUBDIR += kst2 + SUBDIR += lammps SUBDIR += lamprop SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libgridxc SUBDIR += libint SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += madness SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += mei SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mol2ps SUBDIR += mpb SUBDIR += mpqc SUBDIR += multiwfn SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim SUBDIR += openstructure SUBDIR += p5-Algorithm-SVMLight SUBDIR += p5-Chemistry-3DBuilder SUBDIR += p5-Chemistry-Bond-Find SUBDIR += p5-Chemistry-Canonicalize SUBDIR += p5-Chemistry-Elements SUBDIR += p5-Chemistry-File-MDLMol SUBDIR += p5-Chemistry-File-Mopac SUBDIR += p5-Chemistry-File-PDB SUBDIR += p5-Chemistry-File-SLN SUBDIR += p5-Chemistry-File-SMARTS SUBDIR += p5-Chemistry-File-SMILES SUBDIR += p5-Chemistry-File-VRML SUBDIR += p5-Chemistry-File-XYZ SUBDIR += p5-Chemistry-FormulaPattern SUBDIR += p5-Chemistry-InternalCoords SUBDIR += p5-Chemistry-Isotope SUBDIR += p5-Chemistry-MacroMol SUBDIR += p5-Chemistry-MidasPattern SUBDIR += p5-Chemistry-Mok SUBDIR += p5-Chemistry-Mol SUBDIR += p5-Chemistry-Pattern SUBDIR += p5-Chemistry-Reaction SUBDIR += p5-Chemistry-Ring SUBDIR += p5-Geo-BUFR SUBDIR += p5-Geo-Coordinates-Converter SUBDIR += p5-Geo-Coordinates-Converter-iArea SUBDIR += p5-Geo-ReadGRIB SUBDIR += p5-Geo-WebService-Elevation-USGS SUBDIR += p5-Mcstas-Tools SUBDIR += p5-PerlMol SUBDIR += p5-Physics-Unit SUBDIR += paje SUBDIR += paraview SUBDIR += pcmsolver SUBDIR += pnetcdf SUBDIR += psychopy SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-PyQuante SUBDIR += py-ScientificPython SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-ase SUBDIR += py-cdo SUBDIR += py-coards SUBDIR += py-dlib SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5py SUBDIR += py-hcluster SUBDIR += py-kinematics SUBDIR += py-mdp SUBDIR += py-mlpy SUBDIR += py-mmtf-python SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pydicom SUBDIR += py-pymatgen SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pysal SUBDIR += py-pyteomics SUBDIR += py-pyteomics.biolccc SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-sparse SUBDIR += py-scimath SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-spglib SUBDIR += py-veusz SUBDIR += py-ws2300 SUBDIR += pybrain SUBDIR += pycdf SUBDIR += pynn SUBDIR += qbox SUBDIR += qcl SUBDIR += qmcpack SUBDIR += qtresistors SUBDIR += quantum-espresso SUBDIR += qwalk SUBDIR += rdkit SUBDIR += rmf SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-rgeo SUBDIR += rubygem-rgeo-geojson SUBDIR += rubygem-rgeo-proj4 SUBDIR += rubygem-rgeo-shapefile SUBDIR += rubygem-ruby-dcl SUBDIR += rubygem-ruby-netcdf SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simlib SUBDIR += simsmith SUBDIR += spglib SUBDIR += step SUBDIR += step-kde4 SUBDIR += svmlight SUBDIR += szip SUBDIR += teem SUBDIR += tfel SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vmd SUBDIR += voro++ SUBDIR += wannier90 SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/lammps/Makefile =================================================================== --- head/science/lammps/Makefile (nonexistent) +++ head/science/lammps/Makefile (revision 479085) @@ -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 Property changes on: head/science/lammps/Makefile ___________________________________________________________________ Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:keywords ## -0,0 +1 ## +FreeBSD=%H \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/lammps/distinfo =================================================================== --- head/science/lammps/distinfo (nonexistent) +++ head/science/lammps/distinfo (revision 479085) @@ -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 Property changes on: head/science/lammps/distinfo ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/lammps/pkg-descr =================================================================== --- head/science/lammps/pkg-descr (nonexistent) +++ head/science/lammps/pkg-descr (revision 479085) @@ -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/ Property changes on: head/science/lammps/pkg-descr ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/lammps/pkg-plist =================================================================== --- head/science/lammps/pkg-plist (nonexistent) +++ head/science/lammps/pkg-plist (revision 479085) @@ -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 Property changes on: head/science/lammps/pkg-plist ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property