Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 535194) +++ head/science/Makefile (revision 535195) @@ -1,340 +1,341 @@ # $FreeBSD$ # COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += InsightToolkit SUBDIR += PETSc SUBDIR += R-cran-AMORE SUBDIR += R-cran-DCluster SUBDIR += R-cran-Epi SUBDIR += R-cran-FAdist 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 += afni SUBDIR += agrum SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += apbs SUBDIR += atompaw SUBDIR += avogadro2 SUBDIR += avogadrolibs SUBDIR += bagel SUBDIR += bddsolve SUBDIR += berkeleygw SUBDIR += bodr SUBDIR += brian SUBDIR += buddy SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdk 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 += cp2k-data SUBDIR += crf++ SUBDIR += dalton SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor SUBDIR += dftbplus SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += drawxtl SUBDIR += dvc SUBDIR += eccodes SUBDIR += elk SUBDIR += elmerfem SUBDIR += epte SUBDIR += erd + SUBDIR += ergo SUBDIR += erkale SUBDIR += erkale-pseudopotentials 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 += h5utils SUBDIR += h5z-zfp SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += healpix SUBDIR += highfive SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jmol SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kim-api 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 += libvdwxc SUBDIR += libxc SUBDIR += liggghts 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 += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf-cpp SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molscript SUBDIR += molsketch SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += multiwfn SUBDIR += namd SUBDIR += nest SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += nwchem-data SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim SUBDIR += openkim-models SUBDIR += opensim-core SUBDIR += opensph SUBDIR += opsin 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-WebService-Elevation-USGS SUBDIR += p5-Mcstas-Tools SUBDIR += p5-PerlMol SUBDIR += p5-Physics-Unit SUBDIR += packmol SUBDIR += pagmo2 SUBDIR += paje SUBDIR += paraview SUBDIR += pcmsolver SUBDIR += plumed SUBDIR += pnetcdf SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-GPy SUBDIR += py-GPyOpt SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-PyFR SUBDIR += py-PyQuante SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-asdf SUBDIR += py-ase SUBDIR += py-avogadrolibs SUBDIR += py-cdo SUBDIR += py-chainer SUBDIR += py-chainer-chemistry SUBDIR += py-chempy SUBDIR += py-coards SUBDIR += py-dlib SUBDIR += py-eccodes-python SUBDIR += py-geolinks SUBDIR += py-geomet SUBDIR += py-geometer SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5json SUBDIR += py-h5py SUBDIR += py-kim-query SUBDIR += py-kinematics SUBDIR += py-kliff SUBDIR += py-lifelines SUBDIR += py-mdp SUBDIR += py-mlpy SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-oddt SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-paramz SUBDIR += py-phono3py SUBDIR += py-phonopy SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pycsw SUBDIR += py-pydicom SUBDIR += py-pygeodesy SUBDIR += py-pygeometa SUBDIR += py-pymatgen SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pysal SUBDIR += py-pyteomics SUBDIR += py-qcelemental SUBDIR += py-qcengine SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf SUBDIR += py-rmsd SUBDIR += py-ruffus SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-optimize 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 += pynn SUBDIR += qbox SUBDIR += qcl SUBDIR += qiskit-aer SUBDIR += qmcpack 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 += scidavis SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simbody SUBDIR += simgrid SUBDIR += simint SUBDIR += simlib SUBDIR += simsmith SUBDIR += smoldyn SUBDIR += sparta SUBDIR += spglib SUBDIR += step SUBDIR += svmlight SUBDIR += szip SUBDIR += teem SUBDIR += tfel SUBDIR += tinker SUBDIR += udunits SUBDIR += v_sim SUBDIR += vipster SUBDIR += vmd SUBDIR += voro++ SUBDIR += votca SUBDIR += wannier90 SUBDIR += wwplot SUBDIR += wxmacmolplt SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin SUBDIR += yoda .include Index: head/science/ergo/Makefile =================================================================== --- head/science/ergo/Makefile (nonexistent) +++ head/science/ergo/Makefile (revision 535195) @@ -0,0 +1,33 @@ +# $FreeBSD$ + +PORTNAME= ergo +DISTVERSION= 3.8 +CATEGORIES= science +MASTER_SITES= http://www.ergoscf.org/source/tarfiles/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry program for large-scale atomic calculations + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= libblas.so:math/blas \ + liblapack.so:math/lapack +TEST_DEPENDS= bash:shells/bash + +USES= gmake localbase shebangfix + +SHEBANG_FILES= test/check_eigenvectors.sh test/compare_homo_lumo.sh + +GNU_CONFIGURE= yes + +TEST_TARGET= check + +OPTIONS_DEFINE_amd64= SSE +OPTIONS_DEFINE_i386= SSE +OPTIONS_DEFAULT_amd64= SSE +OPTIONS_DEFAULT_i386= SSE + +SSE_CONFIGURE_ENABLE= sse-intrinsics + +.include Property changes on: head/science/ergo/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/ergo/distinfo =================================================================== --- head/science/ergo/distinfo (nonexistent) +++ head/science/ergo/distinfo (revision 535195) @@ -0,0 +1,3 @@ +TIMESTAMP = 1589414315 +SHA256 (ergo-3.8.tar.gz) = 3dc63c08042c54aec74e6e97ca0b9a1ec8cac125d6c5d666c9c60fed9e98a0e8 +SIZE (ergo-3.8.tar.gz) = 3432791 Property changes on: head/science/ergo/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/ergo/files/patch-source_dft_fun-tester.cc =================================================================== --- head/science/ergo/files/patch-source_dft_fun-tester.cc (nonexistent) +++ head/science/ergo/files/patch-source_dft_fun-tester.cc (revision 535195) @@ -0,0 +1,11 @@ +--- source/dft/fun-tester.cc.orig 2020-05-14 00:03:22 UTC ++++ source/dft/fun-tester.cc +@@ -42,7 +42,7 @@ + the TEST_BUILD. + */ + +-#define _POSIX_SOURCE 1 ++//#define _POSIX_SOURCE 1 + + #define __CVERSION__ + #include Property changes on: head/science/ergo/files/patch-source_dft_fun-tester.cc ___________________________________________________________________ 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/ergo/files/patch-source_ergo__input__parser.l =================================================================== --- head/science/ergo/files/patch-source_ergo__input__parser.l (nonexistent) +++ head/science/ergo/files/patch-source_ergo__input__parser.l (revision 535195) @@ -0,0 +1,11 @@ +--- source/ergo_input_parser.l.orig 2020-05-14 00:05:15 UTC ++++ source/ergo_input_parser.l +@@ -32,7 +32,7 @@ static int yyget_debug(void); + static void yyset_debug(int bdebug); + static int yylex_destroy(void); + */ +-extern int fileno(FILE *stream); ++//extern int fileno(FILE *stream); + /* Following needed for flex-2.5.33-5 as in F7. */ + void yyset_lineno (int line_number ); + int yyget_lineno (void); Property changes on: head/science/ergo/files/patch-source_ergo__input__parser.l ___________________________________________________________________ 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/ergo/pkg-descr =================================================================== --- head/science/ergo/pkg-descr (nonexistent) +++ head/science/ergo/pkg-descr (revision 535195) @@ -0,0 +1,22 @@ +Ergo is a quantum chemistry program for large-scale self-consistent +field calculations. + +Key features of the Ergo program: +* Performs electronic structure calculations using Hartree-Fock and + Kohn-Sham density functional theory. +* Written in C++. +* Uses Gaussian basis sets. +* Both core and valence electrons are included in the calculations. +* Both restricted and unrestricted models are implemented for energy + calculations. +* Implements a broad range of both pure and hybrid Kohn-Sham density + functionals. +* Employs modern linear scaling techniques like fast multipole + methods, hierarchic sparse matrix algebra, density matrix + purification, and efficient integral screening. +* Linear scaling is achieved not only in terms of CPU usage but also + memory utilization. +* The time consuming parts of the code are currently parallelized + using the shared-memory paradigm. + +WWW: http://www.ergoscf.org/ Property changes on: head/science/ergo/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/ergo/pkg-plist =================================================================== --- head/science/ergo/pkg-plist (nonexistent) +++ head/science/ergo/pkg-plist (revision 535195) @@ -0,0 +1,122 @@ +bin/ergo +%%DATADIR%%/basis/3-21++G +%%DATADIR%%/basis/3-21++Gs +%%DATADIR%%/basis/3-21G +%%DATADIR%%/basis/3-21Gs +%%DATADIR%%/basis/4-31G +%%DATADIR%%/basis/6-31++G +%%DATADIR%%/basis/6-31++Gs +%%DATADIR%%/basis/6-31++Gss +%%DATADIR%%/basis/6-31+G +%%DATADIR%%/basis/6-311++Gss +%%DATADIR%%/basis/6-311+Gs +%%DATADIR%%/basis/6-311G +%%DATADIR%%/basis/6-311Gs +%%DATADIR%%/basis/6-311Gss +%%DATADIR%%/basis/6-31G +%%DATADIR%%/basis/6-31Gfixed +%%DATADIR%%/basis/6-31Gs +%%DATADIR%%/basis/6-31Gss +%%DATADIR%%/basis/Ahlrichs-Coulomb-Fit +%%DATADIR%%/basis/Ahlrichs-TZV +%%DATADIR%%/basis/Ahlrichs-VDZ +%%DATADIR%%/basis/Ahlrichs-VTZ +%%DATADIR%%/basis/Ahlrichs-pVDZ +%%DATADIR%%/basis/AhlrichsDenFit +%%DATADIR%%/basis/AhlrichsVDZ +%%DATADIR%%/basis/AhlrichsVTZ +%%DATADIR%%/basis/Almlof-Taylor-ANO +%%DATADIR%%/basis/DunningDZ +%%DATADIR%%/basis/DunningTZ +%%DATADIR%%/basis/ECP +%%DATADIR%%/basis/ECP_pseudo +%%DATADIR%%/basis/GAMESS-PVTZ +%%DATADIR%%/basis/GAMESS-VTZ +%%DATADIR%%/basis/Huckel +%%DATADIR%%/basis/Huz-II +%%DATADIR%%/basis/Huz-III +%%DATADIR%%/basis/Huz-IIIsu3 +%%DATADIR%%/basis/Huz-IIsu2 +%%DATADIR%%/basis/Huz-IV +%%DATADIR%%/basis/Huz-IVsu4 +%%DATADIR%%/basis/MIDI +%%DATADIR%%/basis/McLean-Chandler-VTZ +%%DATADIR%%/basis/NASA-Ames-ANO +%%DATADIR%%/basis/NQvD +%%DATADIR%%/basis/RoosAugDZANO +%%DATADIR%%/basis/STO-1G +%%DATADIR%%/basis/STO-2G +%%DATADIR%%/basis/STO-3G +%%DATADIR%%/basis/STO-6G +%%DATADIR%%/basis/Sadlej-pVTZ +%%DATADIR%%/basis/Sadlej-pVTZ-J +%%DATADIR%%/basis/Turbomole-DZ +%%DATADIR%%/basis/Turbomole-DZP +%%DATADIR%%/basis/Turbomole-QZV +%%DATADIR%%/basis/Turbomole-QZVP +%%DATADIR%%/basis/Turbomole-QZVPP +%%DATADIR%%/basis/Turbomole-SV +%%DATADIR%%/basis/Turbomole-SVP +%%DATADIR%%/basis/Turbomole-TZ +%%DATADIR%%/basis/Turbomole-TZP +%%DATADIR%%/basis/Turbomole-TZV +%%DATADIR%%/basis/Turbomole-TZVP +%%DATADIR%%/basis/Turbomole-TZVPP +%%DATADIR%%/basis/Turbomole-TZVPPP +%%DATADIR%%/basis/Wachtersa+f +%%DATADIR%%/basis/ano-1 +%%DATADIR%%/basis/ano-2 +%%DATADIR%%/basis/ano-3 +%%DATADIR%%/basis/ano-4 +%%DATADIR%%/basis/ano-5 +%%DATADIR%%/basis/aug-cc-pCV5Z +%%DATADIR%%/basis/aug-cc-pCVDZ +%%DATADIR%%/basis/aug-cc-pCVQZ +%%DATADIR%%/basis/aug-cc-pCVTZ +%%DATADIR%%/basis/aug-cc-pCVTZ-CTOCD-uc +%%DATADIR%%/basis/aug-cc-pV(5+d)Z +%%DATADIR%%/basis/aug-cc-pV(6+d)Z +%%DATADIR%%/basis/aug-cc-pV(D+d)Z +%%DATADIR%%/basis/aug-cc-pV(Q+d)Z +%%DATADIR%%/basis/aug-cc-pV(T+d)Z +%%DATADIR%%/basis/aug-cc-pV5Z +%%DATADIR%%/basis/aug-cc-pV6Z +%%DATADIR%%/basis/aug-cc-pVDZ +%%DATADIR%%/basis/aug-cc-pVQZ +%%DATADIR%%/basis/aug-cc-pVTZ +%%DATADIR%%/basis/aug-cc-pVTZ-J +%%DATADIR%%/basis/aug-pV7Z +%%DATADIR%%/basis/cc-pCV5Z +%%DATADIR%%/basis/cc-pCVDZ +%%DATADIR%%/basis/cc-pCVQZ +%%DATADIR%%/basis/cc-pCVTZ +%%DATADIR%%/basis/cc-pV(5+d)Z +%%DATADIR%%/basis/cc-pV(6+d)Z +%%DATADIR%%/basis/cc-pV(D+d)Z +%%DATADIR%%/basis/cc-pV(Q+d)Z +%%DATADIR%%/basis/cc-pV(T+d)Z +%%DATADIR%%/basis/cc-pV5Z +%%DATADIR%%/basis/cc-pV5Z-DK +%%DATADIR%%/basis/cc-pV5Zdenfit +%%DATADIR%%/basis/cc-pV6Z +%%DATADIR%%/basis/cc-pVDZ +%%DATADIR%%/basis/cc-pVDZ-DK +%%DATADIR%%/basis/cc-pVQZ +%%DATADIR%%/basis/cc-pVQZ-DK +%%DATADIR%%/basis/cc-pVQZdenfit +%%DATADIR%%/basis/cc-pVTZ +%%DATADIR%%/basis/cc-pVTZ-DK +%%DATADIR%%/basis/cc-pVTZdenfit +%%DATADIR%%/basis/cc-pwCV5Z +%%DATADIR%%/basis/cc-pwCVDZ +%%DATADIR%%/basis/cc-pwCVQZ +%%DATADIR%%/basis/cc-pwCVTZ +%%DATADIR%%/basis/ecp-sdd-DZ +%%DATADIR%%/basis/ecp-sdd-pseudo +%%DATADIR%%/basis/hybrid-guess-basis +%%DATADIR%%/basis/japrtano +%%DATADIR%%/basis/pV6Z +%%DATADIR%%/basis/pV7Z +%%DATADIR%%/basis/raf-r +%%DATADIR%%/basis/sad-J +%%DATADIR%%/basis/sadlej Property changes on: head/science/ergo/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