Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 482717) +++ head/science/Makefile (revision 482718) @@ -1,300 +1,301 @@ # $FreeBSD$ # 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 += 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 += dftbplus SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += eccodes SUBDIR += ecs SUBDIR += elk SUBDIR += epte SUBDIR += erd + SUBDIR += erkale SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fleur SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gabedit SUBDIR += gamess-us 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 += libmsym SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += lm SUBDIR += luscus 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 += mmtf SUBDIR += mol2ps SUBDIR += molgif SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += multiwfn SUBDIR += namd SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim SUBDIR += openmx 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-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 += 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 += simint SUBDIR += simlib SUBDIR += simsmith 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/erkale/Makefile =================================================================== --- head/science/erkale/Makefile (nonexistent) +++ head/science/erkale/Makefile (revision 482718) @@ -0,0 +1,39 @@ +# $FreeBSD$ + +PORTNAME= erkale +DISTVERSION= g20181009 +CATEGORIES= science +DIST_SUBDIR= ${PORTNAME}${PKGNAMESUFFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry program to solve the electronic structure of atoms + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/COPYING + +BUILD_DEPENDS= armadillo>0:math/armadillo +LIB_DEPENDS= libderiv.so:science/libint \ + libgsl.so:math/gsl \ + libhdf5.so:science/hdf5 \ + libint.so:science/libint \ + libopenblas.so:math/openblas \ + libsz.so:science/szip \ + libxc.so:science/libxc + +USES= cmake:outsource,noninja fortran localbase:ldflags pkgconfig +USE_GITHUB= yes +GH_ACCOUNT= susilehtola +GH_TAGNAME= f1e1ebc +USE_LDCONFIG= yes + +TEST_TARGET= test # some tests fail: https://github.com/susilehtola/erkale/issues/29 + +CMAKE_ARGS= -DLAPACK_LIBRARIES=-lopenblas -DBLAS_LIBRARIES=-lopenblasp +CMAKE_ON= BUILD_SHARED_LIBS + +OPTIONS_DEFINE= OPENMP + +OPENMP_CMAKE_BOOL= USE_OPENMP +OPENMP_BROKEN= cmake can't fine OpenMP, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=223678 + +.include Property changes on: head/science/erkale/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/erkale/distinfo =================================================================== --- head/science/erkale/distinfo (nonexistent) +++ head/science/erkale/distinfo (revision 482718) @@ -0,0 +1,3 @@ +TIMESTAMP = 1540094810 +SHA256 (erkale/susilehtola-erkale-g20181009-f1e1ebc_GH0.tar.gz) = 4d4eafae933c61e98326a94fa99de060ab2b7929390adb16e5d7fef874a44857 +SIZE (erkale/susilehtola-erkale-g20181009-f1e1ebc_GH0.tar.gz) = 33623728 Property changes on: head/science/erkale/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/erkale/files/patch-CMakeLists.txt =================================================================== --- head/science/erkale/files/patch-CMakeLists.txt (nonexistent) +++ head/science/erkale/files/patch-CMakeLists.txt (revision 482718) @@ -0,0 +1,12 @@ +--- CMakeLists.txt.orig 2018-10-21 07:13:35 UTC ++++ CMakeLists.txt +@@ -20,6 +20,9 @@ set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SO + set(libint_DIR ${CMAKE_CURRENT_SOURCE_DIR}/config) + set(Armadillo_DIR ${CMAKE_CURRENT_SOURCE_DIR}/config) + ++# fix wrapper_xx problem ++add_definitions(-DARMA_DONT_USE_WRAPPER) ++ + # System default basis set repository (need not exist) + option(ERKALE_SYSTEM_LIBRARY "System default basis set repository (need not exist)" OFF) + if(ERKALE_SYSTEM_LIBRARY) Property changes on: head/science/erkale/files/patch-CMakeLists.txt ___________________________________________________________________ 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/erkale/pkg-descr =================================================================== --- head/science/erkale/pkg-descr (nonexistent) +++ head/science/erkale/pkg-descr (revision 482718) @@ -0,0 +1,10 @@ +ERKALE is a quantum chemistry program used to solve the electronic structure of +atoms, molecules and molecular clusters. It was originally developed at the +University of Helsinki for the computation of x-ray properties, such as +ground-state electron momentum densities and Compton profiles, and core (x-ray +absorption and x-ray Raman scattering) and valence electron excitation spectra +of atoms and molecules. Subsequently, it has gained unique functionalities for +basis set development as well as self-interaction corrected density-functional +theory calculations. + +WWW: https://github.com/susilehtola/erkale Property changes on: head/science/erkale/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/erkale/pkg-plist =================================================================== --- head/science/erkale/pkg-plist (nonexistent) +++ head/science/erkale/pkg-plist (revision 482718) @@ -0,0 +1,91 @@ +bin/erkale +bin/erkale_adf_emd +bin/erkale_bastool +bin/erkale_casida +bin/erkale_copt +bin/erkale_copt_plateau +bin/erkale_cube +bin/erkale_emd +bin/erkale_fchkpt +bin/erkale_geom +bin/erkale_loc +bin/erkale_pop +bin/erkale_slaterfit +bin/erkale_xrs +include/erkale/bader.h +include/erkale/badergrid.h +include/erkale/basis.h +include/erkale/basislibrary.h +include/erkale/boys.h +include/erkale/broyden.h +include/erkale/casida/casida.h +include/erkale/casida/casida_grid.h +include/erkale/chebyshev.h +include/erkale/checkpoint.h +include/erkale/completeness/completeness_profile.h +include/erkale/completeness/optimize_completeness.h +include/erkale/density_fitting.h +include/erkale/dftfuncs.h +include/erkale/dftgrid.h +include/erkale/diis.h +include/erkale/elements.h +include/erkale/emd/emd.h +include/erkale/emd/emd_gto.h +include/erkale/emd/emd_similarity.h +include/erkale/emd/emd_sto.h +include/erkale/emd/emdcube.h +include/erkale/emd/gto_fourier.h +include/erkale/emd/spherical_expansion.h +include/erkale/eri_digest.h +include/erkale/erichol.h +include/erkale/erifit.h +include/erkale/eriscreen.h +include/erkale/eritable.h +include/erkale/eriworker.h +include/erkale/external/fchkpt_tools.h +include/erkale/external/storage.h +include/erkale/find_molecules.h +include/erkale/gaunt.h +include/erkale/gdm.h +include/erkale/global.h +include/erkale/guess.h +include/erkale/hirshfeld.h +include/erkale/hirshfeldi.h +include/erkale/integrals.h +include/erkale/lbfgs.h +include/erkale/lebedev.h +include/erkale/linalg.h +include/erkale/lmgrid.h +include/erkale/lobatto.h +include/erkale/localization.h +include/erkale/mathf.h +include/erkale/obara-saika.h +include/erkale/properties.h +include/erkale/pzstability.h +include/erkale/scf.h +include/erkale/settings.h +include/erkale/slaterfit/form_exponents.h +include/erkale/slaterfit/solve_coefficients.h +include/erkale/solidharmonics.h +include/erkale/spherical_harmonics.h +include/erkale/stockholder.h +include/erkale/stringutil.h +include/erkale/tempered.h +include/erkale/timer.h +include/erkale/trrh.h +include/erkale/unitary.h +include/erkale/xrs/bfprod.h +include/erkale/xrs/fourierprod.h +include/erkale/xrs/lmtrans.h +include/erkale/xrs/momentum_series.h +include/erkale/xrs/xrsscf.h +include/erkale/xyzutils.h +include/erkale/zmatrix.h +lib/liberkale.so +lib/liberkale.so.0.1.0 +lib/liberkale_cmp.so +lib/liberkale_cmp.so.0.1.0 +lib/liberkale_emd.so +lib/liberkale_emd.so.0.1.0 +lib/liberkale_xrs.so +lib/liberkale_xrs.so.0.1.0 Property changes on: head/science/erkale/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