Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 479621) +++ head/science/Makefile (revision 479622) @@ -1,281 +1,282 @@ # $FreeBSD$ # 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 += dftbplus 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 += lm 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 += 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-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/dftbplus/Makefile =================================================================== --- head/science/dftbplus/Makefile (nonexistent) +++ head/science/dftbplus/Makefile (revision 479622) @@ -0,0 +1,60 @@ +# $FreeBSD$ + +PORTNAME= dftbplus +DISTVERSION= 18.2 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Package for performing fast atomistic simulations + +LICENSE= GPLv3+ + +LIB_DEPENDS= libblas.so:math/blas \ + liblapack.so:math/lapack +RUN_DEPENDS= ${PYNUMPY} + +USES= fortran gmake python shebangfix +SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ + external/fypp/bin/fypp utils/test/testlist_to_fypp test/prog/dftb+/bin/tagdiff +SHEBANG_GLOB= *.py +USE_GITHUB= yes +GH_TUPLE= dftbplus:mpifx:099ff75:mpifx/external/mpifx/origin \ + dftbplus:scalapackfx:86cd6e4:scalapackfx/external/scalapackfx/origin \ + dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin +MAKEFILE= makefile + +LDFLAGS+= -llapack -lblas + +MAKE_ARGS= PYTHON=${PYTHON_CMD} INSTALLDIR=${STAGEDIR}${PREFIX} FREEBSD_PYDISTUTILS_INSTALLARGS="${PYDISTUTILS_INSTALLARGS} --root=${STAGEDIR}" + +OPTIONS_DEFINE= ARPACK DFTD3 MPI SOCKETS +OPTIONS_DEFAULT= ARPACK DFTD3 MPI SOCKETS + +ARPACK_DESC= Build with ARPACK for large eigenvalue problems +ARPACK_MAKE_ENV= WITH_ARPACK=1 +ARPACK_MAKE_ENV_OFF= WITH_ARPACK=0 +LIB_LIB_DEPENDS= libarpack.so:math/arpack + +DFTD3_DESC= Build with libdft3 +DFTD3_MAKE_ENV= WITH_DFTD3=1 +DFTD3_MAKE_ENV_OFF= WITH_DFTD3=0 + +MPI_MAKE_ENV= WITH_MPI=1 +MPI_MAKE_ENV_OFF= WITH_MPI=0 +MPI_LIB_DEPENDS= libmpich.so:net/mpich2 \ + libscalapack.so:math/scalapack + +SOCKETS_DESC= Build with sockets library +SOCKETS_MAKE_ENV= WITH_SOCKETS=1 +SOCKETS_MAKE_ENV_OFF= WITH_SOCKETS=0 +SOCKETS_BINARY_ALIAS= gcc=${CC} + +MAKE_JOBS_UNSAFE= yes # race conditions when some options are ON + +post-patch: + @cd ${WRKSRC} && ${LN} -s sys/make.x86_64-linux-gnu make.arch + +post-install: + @cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} dftb+ modes waveplot + +.include Property changes on: head/science/dftbplus/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/dftbplus/distinfo =================================================================== --- head/science/dftbplus/distinfo (nonexistent) +++ head/science/dftbplus/distinfo (revision 479622) @@ -0,0 +1,9 @@ +TIMESTAMP = 1536787612 +SHA256 (dftbplus-dftbplus-18.2_GH0.tar.gz) = 21846f0866cc8ca40d80776d2786c41aac3b05d759e8137c10490b677ab93e6c +SIZE (dftbplus-dftbplus-18.2_GH0.tar.gz) = 1053090 +SHA256 (dftbplus-mpifx-099ff75_GH0.tar.gz) = 444d5f73eb112a9bb8e225e394aa5cd52406c69e652fd39a491fff696f5f8573 +SIZE (dftbplus-mpifx-099ff75_GH0.tar.gz) = 59513 +SHA256 (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 81e6330f392d3766199f646877e3fd2fe2bf2be6da26b3163a8fdb6a51ff88f1 +SIZE (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 71360 +SHA256 (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = b6d891320139d7b41029ddaa389eb92878a2f55be065fdc438d199e7e0414cbb +SIZE (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = 575172 Property changes on: head/science/dftbplus/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/dftbplus/files/patch-external_xmlf90_make.dpbuild =================================================================== --- head/science/dftbplus/files/patch-external_xmlf90_make.dpbuild (nonexistent) +++ head/science/dftbplus/files/patch-external_xmlf90_make.dpbuild (revision 479622) @@ -0,0 +1,11 @@ +--- external/xmlf90/make.dpbuild.orig 2018-09-12 21:14:34 UTC ++++ external/xmlf90/make.dpbuild +@@ -31,7 +31,7 @@ clean: + rm -f *.o _mod_* *.mod + + %.o: %.f90 +- $(FXX) $(FXXOPT) -o $@ -c $< ++ $(FXX) -c $(FXXOPT) -o $@ -c $< + + _mod_%: + @[ -f $< ] && touch $@ Property changes on: head/science/dftbplus/files/patch-external_xmlf90_make.dpbuild ___________________________________________________________________ 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/dftbplus/files/patch-make.config =================================================================== --- head/science/dftbplus/files/patch-make.config (nonexistent) +++ head/science/dftbplus/files/patch-make.config (revision 479622) @@ -0,0 +1,37 @@ +--- make.config.orig 2018-08-17 17:13:08 UTC ++++ make.config +@@ -13,19 +13,19 @@ INSTALLDIR := $(ROOT)/_install + ################################################################################ + + # Whether DFTB+ should support MPI-parallelism +-WITH_MPI := 0 ++WITH_MPI ?= 0 + + # Whether the socket library (external control) should be linked. +-WITH_SOCKETS := 1 ++WITH_SOCKETS ?= 1 + + # Whether the ARPACK library (needed by TD-DFTB) should be linked with DFTB+ + # Only affects serial build (MPI-version is built without ARPACK/TD-DFTB). +-WITH_ARPACK := 1 ++WITH_ARPACK ?= 1 + + # Whether the DFTD3 library (dispersion) should be linked. + # NOTE: Due to license incompatibility, distribution of a DFTB+ binary built + # with this component is not permitted. Use it only for your personal research. +-WITH_DFTD3 := 0 ++WITH_DFTD3 ?= 0 + + ################################################################################ + # General building/testing options +@@ -55,8 +55,8 @@ COMPILE_DFTD3 := 1 + + # Set the compile time include and the link time library options for + # dftd3-lib. Ignored if WITH_DFTD3 has been disabled or COMPILE_DFTD3 enabled. +-DFTD3_INCS := -I/usr/local/include/dftd3-lib +-DFTD3_LIBS := -L/usr/local/lib -ldftd3 ++DFTD3_INCS := -I$(PREFIX)/include/dftd3-lib ++DFTD3_LIBS := -L$(PREFIX)/lib -ldftd3 + + # Link time library options for linking ARPACK. Ignored if WITH_ARPACK was + # disabled. Property changes on: head/science/dftbplus/files/patch-make.config ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/dftbplus/files/patch-makefile =================================================================== --- head/science/dftbplus/files/patch-makefile (nonexistent) +++ head/science/dftbplus/files/patch-makefile (revision 479622) @@ -0,0 +1,16 @@ +--- makefile.orig 2018-08-17 17:13:08 UTC ++++ makefile +@@ -123,11 +123,11 @@ install_misc_skderivs install_misc_slako + ROOT=$(ROOT) BUILDROOT=$(BUILDDIR) install + + +-PYTHON := python ++PYTHON ?= python + .PHONY: install_dptools + install_dptools: + cd $(ROOT)/tools/dptools \ +- && $(PYTHON) setup.py install --prefix $(INSTALLDIR) ++ && $(PYTHON) setup.py install $(FREEBSD_PYDISTUTILS_INSTALLARGS) + + ################################################################################ + # Check targets Property changes on: head/science/dftbplus/files/patch-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/dftbplus/pkg-descr =================================================================== --- head/science/dftbplus/pkg-descr (nonexistent) +++ head/science/dftbplus/pkg-descr (revision 479622) @@ -0,0 +1,9 @@ +DFTB+ is a fast and efficient versatile quantum mechanical simulation software +package. Using DFTB+ you can carry out quantum mechanical simulations similar to +density functional theory but in an approximate way, typically gaining around +two orders of magnitude in speed. + +DFTB+ can be used either as a standalone application or embeded it into other +academic or commercial simulation packages as a library. + +WWW: https://www.dftbplus.org/ Property changes on: head/science/dftbplus/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/dftbplus/pkg-plist =================================================================== --- head/science/dftbplus/pkg-plist (nonexistent) +++ head/science/dftbplus/pkg-plist (revision 479622) @@ -0,0 +1,51 @@ +bin/dftb+ +bin/dp_bands +bin/dp_dos +bin/gen2cif +bin/gen2xyz +bin/makecube +bin/modes +bin/repeatgen +bin/straingen +bin/waveplot +bin/xyz2gen +%%PYTHON_SITELIBDIR%%/dptools-18.2-py%%PYTHON_VER%%.egg-info +%%PYTHON_SITELIBDIR%%/dptools/__init__.py +%%PYTHON_SITELIBDIR%%/dptools/__init__.pyc +%%PYTHON_SITELIBDIR%%/dptools/__init__.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/bandout.py +%%PYTHON_SITELIBDIR%%/dptools/bandout.pyc +%%PYTHON_SITELIBDIR%%/dptools/bandout.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/cif.py +%%PYTHON_SITELIBDIR%%/dptools/cif.pyc +%%PYTHON_SITELIBDIR%%/dptools/cif.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/common.py +%%PYTHON_SITELIBDIR%%/dptools/common.pyc +%%PYTHON_SITELIBDIR%%/dptools/common.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/gen.py +%%PYTHON_SITELIBDIR%%/dptools/gen.pyc +%%PYTHON_SITELIBDIR%%/dptools/gen.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/geometry.py +%%PYTHON_SITELIBDIR%%/dptools/geometry.pyc +%%PYTHON_SITELIBDIR%%/dptools/geometry.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/grids.py +%%PYTHON_SITELIBDIR%%/dptools/grids.pyc +%%PYTHON_SITELIBDIR%%/dptools/grids.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/gridsio.py +%%PYTHON_SITELIBDIR%%/dptools/gridsio.pyc +%%PYTHON_SITELIBDIR%%/dptools/gridsio.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.py +%%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.pyc +%%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/scripts/common.py +%%PYTHON_SITELIBDIR%%/dptools/scripts/common.pyc +%%PYTHON_SITELIBDIR%%/dptools/scripts/common.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.py +%%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.pyc +%%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.py +%%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.pyc +%%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.%%PYTHON_PYOEXTENSION%% +%%PYTHON_SITELIBDIR%%/dptools/xyz.py +%%PYTHON_SITELIBDIR%%/dptools/xyz.pyc +%%PYTHON_SITELIBDIR%%/dptools/xyz.%%PYTHON_PYOEXTENSION%% Property changes on: head/science/dftbplus/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