Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 474903) +++ head/science/Makefile (revision 474904) @@ -1,252 +1,253 @@ # $FreeBSD$ # 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 += 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 += clhep SUBDIR += clipper SUBDIR += colt SUBDIR += coot SUBDIR += crf++ 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 += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm 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 += jstrack SUBDIR += kalzium SUBDIR += kalzium-kde4 SUBDIR += kst2 SUBDIR += lamprop SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libint SUBDIR += libkml SUBDIR += liblinear SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += medit SUBDIR += meep SUBDIR += mei SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mol2ps SUBDIR += mpb SUBDIR += mpqc SUBDIR += mpqc-mpich SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib 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-cdo SUBDIR += py-coards SUBDIR += py-dlib 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-tensorflow SUBDIR += py-veusz SUBDIR += py-ws2300 SUBDIR += pybrain SUBDIR += pycdf SUBDIR += pynn SUBDIR += qcl SUBDIR += qtresistors + SUBDIR += quantum-espresso 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 += 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 += tfel SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vmd SUBDIR += voro++ SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/quantum-espresso/Makefile =================================================================== --- head/science/quantum-espresso/Makefile (nonexistent) +++ head/science/quantum-espresso/Makefile (revision 474904) @@ -0,0 +1,58 @@ +# $FreeBSD$ + +PORTNAME= quantum-espresso +DISTVERSIONPREFIX= qe- +DISTVERSION= 6.3 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Package for research in electronic structure, simulation, optimization + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/License + +BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \ + bash:shells/bash +LIB_DEPENDS= libmpich.so:net/mpich2 \ + libblas.so:math/blas \ + liblapack.so:math/lapack + +USES= fortran gmake python shebangfix +SHEBANG_FILES= configure PW/tools/cell2ibrav.py +GNU_CONFIGURE= yes +USE_GITHUB= yes +GH_ACCOUNT= QEF +GH_PROJECT= q-e +ALL_TARGET= all + +MAKE_ARGS= TOPDIR=${WRKSRC} +BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT} +FFLAGS+= -x f95-cpp-input +LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm + +MAKE_JOBS_UNSAFE= yes # https://github.com/QEF/q-e/issues/9 + +post-extract: + @${RM} ${WRKSRC}/archive/lapack-3.6.1.tgz + +post-patch: + @cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude + +pre-build: + @${REINPLACE_CMD} -i '' -e ' \ + s|$$(CPP) $$(CPPFLAGS)|$$(CPP) -P -traditional $$(CPPFLAGS)| ; \ + s|LD *=.*|LD=${CC}| ; \ + s|LAPACK_LIBS *=.*|LAPACK_LIBS=-L${LOCALBASE}/lib -llapack -lblas|' \ + ${WRKSRC}/make.inc + +do-install: + cd ${WRKSRC}/bin && \ + for e in `ls`; do \ + if [ $$e = "cell2ibrav.x" -o $$e = "iotk" ]; then \ + ${INSTALL_SCRIPT} $$e ${STAGEDIR}${PREFIX}/bin; \ + else \ + ${INSTALL_PROGRAM} $$e ${STAGEDIR}${PREFIX}/bin; \ + fi; \ + done; + +.include Property changes on: head/science/quantum-espresso/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/distinfo =================================================================== --- head/science/quantum-espresso/distinfo (nonexistent) +++ head/science/quantum-espresso/distinfo (revision 474904) @@ -0,0 +1,3 @@ +TIMESTAMP = 1531687710 +SHA256 (QEF-q-e-qe-6.3_GH0.tar.gz) = 4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c +SIZE (QEF-q-e-qe-6.3_GH0.tar.gz) = 86418701 Property changes on: head/science/quantum-espresso/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/files/patch-clib_stack.c =================================================================== --- head/science/quantum-espresso/files/patch-clib_stack.c (nonexistent) +++ head/science/quantum-espresso/files/patch-clib_stack.c (revision 474904) @@ -0,0 +1,12 @@ +--- clib/stack.c.orig 2018-07-18 19:43:55 UTC ++++ clib/stack.c +@@ -11,6 +11,9 @@ + + #if !defined(__WIN32) + #include ++#if defined(__FreeBSD__) ++#include ++#endif + + void remove_stack_limit_(void) { + Property changes on: head/science/quantum-espresso/files/patch-clib_stack.c ___________________________________________________________________ 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/files/patch-install_extlibs__makefile =================================================================== --- head/science/quantum-espresso/files/patch-install_extlibs__makefile (nonexistent) +++ head/science/quantum-espresso/files/patch-install_extlibs__makefile (revision 474904) @@ -0,0 +1,15 @@ +--- install/extlibs_makefile.orig 2018-07-18 09:59:27 UTC ++++ install/extlibs_makefile +@@ -62,12 +62,6 @@ fake_lapack_external : + -rm fake_liblapack.a + + liblapack_internal: +- $(call download_and_unpack,$(LAPACK_NETLIB_NAME),$(LAPACK_NETLIB_URL),LAPACK,LAPACK) +- if test ! -e ../LAPACK/liblapack.a && test -e make_lapack.inc; then \ +- (cp make_lapack.inc ../LAPACK/make.inc; \ +- cd ../LAPACK; $(MAKE) blaslib lapacklib); else \ +- (echo "no configuration file found for lapack"; \ +- echo "run configure from main QE dir"; exit); fi + + libiotk: + if test ! -d ../S3DE; then \ Property changes on: head/science/quantum-espresso/files/patch-install_extlibs__makefile ___________________________________________________________________ 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/pkg-descr =================================================================== --- head/science/quantum-espresso/pkg-descr (nonexistent) +++ head/science/quantum-espresso/pkg-descr (revision 474904) @@ -0,0 +1,14 @@ +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. + +Quantum ESPRESSO has evolved into a distribution of independent and +inter-operable codes in the spirit of an open-source project. The Quantum +ESPRESSO distribution consists of a "historical" core set of components, and +a set of plug-ins that perform more advanced tasks, plus a number of third-party +packages designed to be inter-operable with the core components. Researchers +active in the field of electronic-structure calculations are encouraged to +participate in the project by contributing their own codes or by implementing +their own ideas into existing codes. + +WWW: https://www.quantum-espresso.org/ Property changes on: head/science/quantum-espresso/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/quantum-espresso/pkg-plist =================================================================== --- head/science/quantum-espresso/pkg-plist (nonexistent) +++ head/science/quantum-espresso/pkg-plist (revision 474904) @@ -0,0 +1,78 @@ +bin/alpha2f.x +bin/average.x +bin/bands.x +bin/bgw2pw.x +bin/bse_main.x +bin/cell2ibrav.x +bin/cp.x +bin/cppp.x +bin/dist.x +bin/dos.x +bin/dynmat.x +bin/epa.x +bin/epsilon.x +bin/ev.x +bin/fd.x +bin/fd_ef.x +bin/fd_ifc.x +bin/fermi_proj.x +bin/fermi_velocity.x +bin/fqha.x +bin/fs.x +bin/generate_rVV10_kernel_table.x +bin/generate_vdW_kernel_table.x +bin/gww.x +bin/gww_fit.x +bin/head.x +bin/ibrav2cell.x +bin/importexport_binary.x +bin/initial_state.x +bin/iotk +bin/iotk.x +bin/iotk_print_kinds.x +bin/kpoints.x +bin/lambda.x +bin/ld1.x +bin/manycp.x +bin/manypw.x +bin/matdyn.x +bin/molecularnexafs.x +bin/molecularpdos.x +bin/neb.x +bin/open_grid.x +bin/path_interpolation.x +bin/ph.x +bin/phcg.x +bin/plan_avg.x +bin/plotband.x +bin/plotproj.x +bin/plotrho.x +bin/pmw.x +bin/pp.x +bin/projwfc.x +bin/pw.x +bin/pw2bgw.x +bin/pw2gw.x +bin/pw2wannier90.x +bin/pw4gww.x +bin/pw_export.x +bin/pwcond.x +bin/pwi2xsf.x +bin/q2qstar.x +bin/q2r.x +bin/q2trans.x +bin/q2trans_fd.x +bin/simple.x +bin/simple_bse.x +bin/simple_ip.x +bin/spectra_correction.x +bin/sumpdos.x +bin/turbo_davidson.x +bin/turbo_eels.x +bin/turbo_lanczos.x +bin/turbo_spectrum.x +bin/wannier_ham.x +bin/wannier_plot.x +bin/wfck2r.x +bin/wfdd.x +bin/xspectra.x Property changes on: head/science/quantum-espresso/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