Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 485563) +++ head/science/Makefile (revision 485564) @@ -1,309 +1,310 @@ # $FreeBSD$ # 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 += avogadro2 SUBDIR += avogadrolibs SUBDIR += bagel SUBDIR += berkeleygw SUBDIR += bddsolve 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 += code_saturne SUBDIR += colt SUBDIR += coordgenlibs SUBDIR += coot SUBDIR += cp2k SUBDIR += crf++ SUBDIR += dalton SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor SUBDIR += dft_tools SUBDIR += dftbplus SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += eccodes SUBDIR += elk SUBDIR += epte SUBDIR += erd SUBDIR += erkale SUBDIR += esys-particle SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fleur SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += gabedit SUBDIR += gamess-us SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gpaw-setups 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 += latte 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 += libmsym SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += liggghts SUBDIR += linsmith SUBDIR += lm SUBDIR += luscus SUBDIR += madness SUBDIR += maeparser SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molsketch SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += multiwfn SUBDIR += namd SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim SUBDIR += openmx SUBDIR += opensim-core 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-PyFR SUBDIR += py-lifelines 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-avogadrolibs SUBDIR += py-cdo SUBDIR += py-chempy 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-molmod SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-phono3py SUBDIR += py-phonopy 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 += quantum-espresso-pseudopotentials 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 += simbody SUBDIR += simint SUBDIR += simlib SUBDIR += simsmith SUBDIR += sparta SUBDIR += spglib SUBDIR += step SUBDIR += step-kde4 SUBDIR += svmlight SUBDIR += szip SUBDIR += teem SUBDIR += tfel SUBDIR += tinker SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vmd SUBDIR += voro++ SUBDIR += wannier90 SUBDIR += wxmacmolplt SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/quantum-espresso-pseudopotentials/Makefile =================================================================== --- head/science/quantum-espresso-pseudopotentials/Makefile (nonexistent) +++ head/science/quantum-espresso-pseudopotentials/Makefile (revision 485564) @@ -0,0 +1,40 @@ +# $FreeBSD$ + +PORTNAME= quantum-espresso-pseudopotentials +DISTVERSION= g20180406 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Pseudopotentials for use with Quantum Espresso + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/License + +BUILD_DEPENDS= quantum-espresso>0:science/quantum-espresso \ + bash:shells/bash +RUN_DEPENDS= quantum-espresso>0:science/quantum-espresso + +USES= shebangfix +SHEBANG_GLOB= *.job make_* +SHEBANG_FILES= QE_path clean clean_all +USE_GITHUB= yes +GH_ACCOUNT= dalcorso +GH_PROJECT= pslibrary +GH_TAGNAME= 9dd5cf7 + +NO_ARCH= yes + +DATADIR= ${PREFIX}/share/quantum-espresso +PORTDATA= * + +post-patch: + @${REINPLACE_CMD} 's|/path_to_quantum_espresso/|${LOCALBASE}|' ${WRKSRC}/QE_path + +do-build: + @cd ${WRKSRC} && ./make_all_ps + +do-install: + ${MKDIR} ${STAGEDIR}${DATADIR} + ${FIND} ${WRKSRC} -name "*.UPF" -and -exec ${INSTALL_DATA} {} ${STAGEDIR}${DATADIR} \; + +.include Property changes on: head/science/quantum-espresso-pseudopotentials/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/quantum-espresso-pseudopotentials/distinfo =================================================================== --- head/science/quantum-espresso-pseudopotentials/distinfo (nonexistent) +++ head/science/quantum-espresso-pseudopotentials/distinfo (revision 485564) @@ -0,0 +1,3 @@ +TIMESTAMP = 1542825686 +SHA256 (dalcorso-pslibrary-g20180406-9dd5cf7_GH0.tar.gz) = 2c1d1f4a42511e86b10518b9061c6e4fc71fbd4c4c77b42eef3cfd2504d65124 +SIZE (dalcorso-pslibrary-g20180406-9dd5cf7_GH0.tar.gz) = 201444 Property changes on: head/science/quantum-espresso-pseudopotentials/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/quantum-espresso-pseudopotentials/files/patch-make__ps =================================================================== --- head/science/quantum-espresso-pseudopotentials/files/patch-make__ps (nonexistent) +++ head/science/quantum-espresso-pseudopotentials/files/patch-make__ps (revision 485564) @@ -0,0 +1,11 @@ +--- make_ps.orig 2018-11-21 18:54:56 UTC ++++ make_ps +@@ -18,7 +18,7 @@ work=./WORK + # For QE < 5.0 + #. $PWDIR/example/environment_variables + # +-. $PWDIR/environment_variables ++#. $PWDIR/environment_variables + BIN_DIR=$PWDIR/bin + + mkdir $work >& /dev/null Property changes on: head/science/quantum-espresso-pseudopotentials/files/patch-make__ps ___________________________________________________________________ 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/quantum-espresso-pseudopotentials/files/patch-make__test =================================================================== --- head/science/quantum-espresso-pseudopotentials/files/patch-make__test (nonexistent) +++ head/science/quantum-espresso-pseudopotentials/files/patch-make__test (revision 485564) @@ -0,0 +1,11 @@ +--- make_test.orig 2018-11-21 18:55:35 UTC ++++ make_test +@@ -18,7 +18,7 @@ work=./TEST + # For QE < 5.0 + #. $PWDIR/example/environment_variables + # +-. $PWDIR/environment_variables ++#. $PWDIR/environment_variables + BIN_DIR=$PWDIR/bin + + mkdir $work >& /dev/null Property changes on: head/science/quantum-espresso-pseudopotentials/files/patch-make__test ___________________________________________________________________ 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/quantum-espresso-pseudopotentials/pkg-descr =================================================================== --- head/science/quantum-espresso-pseudopotentials/pkg-descr (nonexistent) +++ head/science/quantum-espresso-pseudopotentials/pkg-descr (revision 485564) @@ -0,0 +1,9 @@ +quantum-espresso-pseudopotentials contains pseudopotentials that are +normally needed in order to run quantum chemistry computations in +the Quantum Espresso suite. + +Quantum Espresso is an integrated suite of open-source computer codes +for electronic-structure calculations and materials modeling at the nanoscale. +It is based on density-functional theory, plane waves, and pseudopotentials. + +WWW: https://www.quantum-espresso.org/ Property changes on: head/science/quantum-espresso-pseudopotentials/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