diff --git a/science/Makefile b/science/Makefile index 04cb2440123e..38f51c5d1a97 100644 --- a/science/Makefile +++ b/science/Makefile @@ -1,441 +1,442 @@ COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += ChipmunkPhysics 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-ks SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += abinit SUBDIR += afni SUBDIR += agrum SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += apbs SUBDIR += ascent SUBDIR += atompaw SUBDIR += avogadro2 SUBDIR += avogadrolibs SUBDIR += axom SUBDIR += bagel SUBDIR += bddsolve SUBDIR += berkeleygw SUBDIR += bodr SUBDIR += buddy SUBDIR += cantera SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdk SUBDIR += cdo SUBDIR += cgnslib SUBDIR += cgribex SUBDIR += checkmol SUBDIR += chemical-mime-data SUBDIR += chemicalfun SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += chimes-calculator SUBDIR += chrono SUBDIR += clhep SUBDIR += clipper SUBDIR += code_saturne SUBDIR += colt SUBDIR += conduit SUBDIR += coordgenlibs SUBDIR += cp2k SUBDIR += cp2k-data SUBDIR += crf++ SUBDIR += csvtk SUBDIR += dakota SUBDIR += dalton SUBDIR += dcl SUBDIR += devisor SUBDIR += dftbplus SUBDIR += dftd4 + SUBDIR += dirac SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += drawxtl SUBDIR += dvc SUBDIR += dynare SUBDIR += eccodes SUBDIR += elk SUBDIR += elmerfem SUBDIR += epte SUBDIR += erd SUBDIR += ergo SUBDIR += erkale SUBDIR += erkale-pseudopotentials SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fastjet SUBDIR += fisicalab SUBDIR += fleur SUBDIR += frontistr SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += gabedit SUBDIR += gamess-us SUBDIR += gbtolib 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 += hdf5-110 SUBDIR += hdf5-18 SUBDIR += healpix SUBDIR += helfem SUBDIR += hepmc3 SUBDIR += highfive SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jmol SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kim-api SUBDIR += kplib SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop SUBDIR += latte SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint SUBDIR += libctl SUBDIR += libecpint SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libgetar SUBDIR += libghemical SUBDIR += libgridxc SUBDIR += libint SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear SUBDIR += libmbd SUBDIR += libmsym SUBDIR += libnegf SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libtensorflow1 SUBDIR += libvdwxc SUBDIR += libxc SUBDIR += liggghts SUBDIR += linux-zotero SUBDIR += luscus SUBDIR += madness SUBDIR += maeparser SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mctc-lib SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf-cpp SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molscript SUBDIR += molsketch SUBDIR += mopac SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += mstore SUBDIR += multicharge 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 += openems SUBDIR += openkim-models SUBDIR += openmc SUBDIR += openmolcas SUBDIR += openmx SUBDIR += opensim-core SUBDIR += opensph SUBDIR += opsin SUBDIR += orthanc SUBDIR += orthanc-dicomweb SUBDIR += orthanc-mysql SUBDIR += orthanc-postgresql SUBDIR += orthanc-webviewer 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 += pastix SUBDIR += pcmsolver SUBDIR += phonopy SUBDIR += plumed SUBDIR += pnetcdf SUBDIR += precice SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-GPy SUBDIR += py-GPyOpt SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-OpenMC SUBDIR += py-PubChemPy SUBDIR += py-PyFR SUBDIR += py-PyNE SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-access SUBDIR += py-asap3 SUBDIR += py-asdf SUBDIR += py-asdf-standard SUBDIR += py-asdf-transform-schemas SUBDIR += py-ase SUBDIR += py-avogadrolibs SUBDIR += py-cdo SUBDIR += py-chainer SUBDIR += py-chainer-chemistry SUBDIR += py-chempy SUBDIR += py-cirq-aqt SUBDIR += py-cirq-core SUBDIR += py-cirq-google SUBDIR += py-cirq-ionq SUBDIR += py-cirq-pasqal SUBDIR += py-cirq-rigetti SUBDIR += py-coards SUBDIR += py-dipy SUBDIR += py-dlib SUBDIR += py-eccodes SUBDIR += py-esda SUBDIR += py-fresnel SUBDIR += py-geolinks SUBDIR += py-geomet SUBDIR += py-geometer SUBDIR += py-geometric SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5json SUBDIR += py-h5py SUBDIR += py-hiphive SUBDIR += py-hoomd-blue SUBDIR += py-inequality SUBDIR += py-jupyter_jsmol SUBDIR += py-kim-query SUBDIR += py-kinematics SUBDIR += py-kliff SUBDIR += py-kpLib SUBDIR += py-liac-arff SUBDIR += py-libgetar SUBDIR += py-libpysal SUBDIR += py-lifelines SUBDIR += py-mdp SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-moltemplate SUBDIR += py-netCDF4 SUBDIR += py-netcdf-flattener SUBDIR += py-nibabel SUBDIR += py-nilearn 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-py3Dmol SUBDIR += py-pyaixi SUBDIR += py-pyberny SUBDIR += py-pycsw SUBDIR += py-pydicom SUBDIR += py-pygeodesy SUBDIR += py-pygeometa SUBDIR += py-pygmo2 SUBDIR += py-pyked SUBDIR += py-pymatgen SUBDIR += py-pymbd SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pyprecice SUBDIR += py-pysal SUBDIR += py-pyscf SUBDIR += py-pyteomics SUBDIR += py-qcelemental SUBDIR += py-qcengine SUBDIR += py-qiskit SUBDIR += py-qiskit-aer SUBDIR += py-qiskit-experiments SUBDIR += py-qiskit-ibm-experiment SUBDIR += py-qiskit-ibm-provider SUBDIR += py-qiskit-ibmq-provider SUBDIR += py-qiskit-nature SUBDIR += py-qiskit-optimization SUBDIR += py-qiskit-terra 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-segregation SUBDIR += py-segyio SUBDIR += py-sklearn-pandas SUBDIR += py-skrebate SUBDIR += py-spaghetti SUBDIR += py-spglib SUBDIR += py-tensorflow SUBDIR += py-thewalrus SUBDIR += py-tobler SUBDIR += py-trainstation SUBDIR += py-tweedledum SUBDIR += py-veusz SUBDIR += pybrain SUBDIR += pynn SUBDIR += q SUBDIR += qbox SUBDIR += qcl SUBDIR += qiskit-aer SUBDIR += qmcpack SUBDIR += quantum-espresso SUBDIR += quantum-espresso-pseudopotentials SUBDIR += quantum-jet 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 += segyio SUBDIR += shelxle SUBDIR += siconos 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 += simple-dftd3 SUBDIR += simsmith SUBDIR += smoldyn SUBDIR += sparta SUBDIR += spglib SUBDIR += step SUBDIR += svmlight SUBDIR += tblite SUBDIR += teem SUBDIR += tfel SUBDIR += tfel-edf SUBDIR += thermofun SUBDIR += tinker SUBDIR += trilinos SUBDIR += tweedledum SUBDIR += udunits SUBDIR += ukrmol+ SUBDIR += v_sim SUBDIR += vipster SUBDIR += vmd SUBDIR += voro++ SUBDIR += votca SUBDIR += wannier90 SUBDIR += wwplot SUBDIR += wxmacmolplt SUBDIR += xcfun SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xtb SUBDIR += yoda SUBDIR += zotero .include diff --git a/science/dirac/Makefile b/science/dirac/Makefile new file mode 100644 index 000000000000..627ddca9e8d2 --- /dev/null +++ b/science/dirac/Makefile @@ -0,0 +1,41 @@ +PORTNAME= dirac +DISTVERSION= 22.0 +CATEGORIES= science # chemistry +MASTER_SITES= https://zenodo.org/record/6010450/files/ +PKGNAMESUFFIX= -quantum-chemistry-software +DISTNAME= ${PORTNAME:tu}-${DISTVERSION}-Source + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Program for atomic & molecular relativistic all-electron calculations + +LICENSE= LGPL21 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= gmake:devel/gmake +LIB_DEPENDS= libblas.so:math/blas \ + libhdf5.so:science/hdf5 \ + liblapack.so:math/lapack + +USES= cmake:noninja,testing fortran python shebangfix + +#USE_GITLAB= yes +#GL_COMMIT= 37b755410d9fdcd9b5e7bba6e43ceb7d5c7b9dae + +SHEBANG_FILES= pam.in \ + utils/process_schema.py \ + utils/dirac_data.py + +CMAKE_OFF= ENABLE_EXATENSOR \ + ENABLE_PCMSOLVER # PCMSolver integration is broken, see https://gitlab.com/dirac/dirac/-/issues/33 and https://gitlab.com/dirac/dirac/-/issues/34 +CMAKE_ARGS= -DMKL_FLAG=off + +CFLAGS+= -DSYS_LINUX # see https://gitlab.com/dirac/dirac/-/issues/32 +CXXFLAGS+= -DSYS_LINUX +FFLAGS+= -DSYS_LINUX +LDFLAGS+= -llapack -lblas + +BINARY_ALIAS= make=${GMAKE} \ + python=${PYTHON_CMD} \ + python3=${PYTHON_CMD} + +.include diff --git a/science/dirac/distinfo b/science/dirac/distinfo new file mode 100644 index 000000000000..bd56ce8628a2 --- /dev/null +++ b/science/dirac/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1660200127 +SHA256 (DIRAC-22.0-Source.tar.gz) = c8c011b5bc2ca36a2ef76b2deb911638321655fcae1d1b146cacfa1b5f783711 +SIZE (DIRAC-22.0-Source.tar.gz) = 98408177 diff --git a/science/dirac/files/patch-cmake_custom_core.cmake b/science/dirac/files/patch-cmake_custom_core.cmake new file mode 100644 index 000000000000..7b259aebac2a --- /dev/null +++ b/science/dirac/files/patch-cmake_custom_core.cmake @@ -0,0 +1,11 @@ +--- cmake/custom/core.cmake.orig 2022-08-10 16:56:44 UTC ++++ cmake/custom/core.cmake +@@ -101,7 +101,7 @@ foreach( + if(${CMAKE_SYSTEM_NAME} STREQUAL "AIX") + SET_TARGET_PROPERTIES(${_executable} PROPERTIES LINK_FLAGS "-Wl,-bbigtoc") + endif() +- if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux") ++ if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" OR ${CMAKE_SYSTEM_NAME} STREQUAL "FreeBSD") + SET_TARGET_PROPERTIES(${_executable} PROPERTIES LINK_FLAGS "-Wl,-E") + endif() + diff --git a/science/dirac/files/patch-src_gp_execinfo__bsd.h b/science/dirac/files/patch-src_gp_execinfo__bsd.h new file mode 100644 index 000000000000..baab5f17306c --- /dev/null +++ b/science/dirac/files/patch-src_gp_execinfo__bsd.h @@ -0,0 +1,8 @@ +--- src/gp/execinfo_bsd.h.orig 2022-08-10 06:56:53 UTC ++++ src/gp/execinfo_bsd.h +@@ -46,3 +46,5 @@ void backtrace_symbols_fd(void *const *, int, int); + #ifdef __cplusplus + } + #endif ++ ++#endif diff --git a/science/dirac/files/patch-src_gp_memory__sys__if.c b/science/dirac/files/patch-src_gp_memory__sys__if.c new file mode 100644 index 000000000000..0b0cfff917a7 --- /dev/null +++ b/science/dirac/files/patch-src_gp_memory__sys__if.c @@ -0,0 +1,11 @@ +--- src/gp/memory_sys_if.c.orig 2022-08-10 06:55:50 UTC ++++ src/gp/memory_sys_if.c +@@ -37,6 +37,8 @@ + #include + #include + ++#include ++ + #include "trace.h" + + #define FORTRAN_STRx_TO_INT8(a) (int64_t)strtol(a,NULL,16) diff --git a/science/dirac/files/patch-src_gp_stacktraverse__bsd.h b/science/dirac/files/patch-src_gp_stacktraverse__bsd.h new file mode 100644 index 000000000000..d7f8752519a0 --- /dev/null +++ b/science/dirac/files/patch-src_gp_stacktraverse__bsd.h @@ -0,0 +1,8 @@ +--- src/gp/stacktraverse_bsd.h.orig 2022-08-10 06:57:14 UTC ++++ src/gp/stacktraverse_bsd.h +@@ -36,3 +36,5 @@ + + void *getreturnaddr(int); + void *getframeaddr(int); ++ ++#endif diff --git a/science/dirac/pkg-descr b/science/dirac/pkg-descr new file mode 100644 index 000000000000..1cc7814dd248 --- /dev/null +++ b/science/dirac/pkg-descr @@ -0,0 +1,5 @@ +The DIRAC program computes molecular properties using relativistic quantum +chemical methods. It is named after P.A.M. Dirac, the father of relativistic +electronic structure theory. + +WWW: http://diracprogram.org/doku.php diff --git a/science/dirac/pkg-plist b/science/dirac/pkg-plist new file mode 100644 index 000000000000..cbe0fb9d5b62 --- /dev/null +++ b/science/dirac/pkg-plist @@ -0,0 +1,746 @@ +bin/pam-dirac +%%DATADIR%%/DIRACschema.txt +%%DATADIR%%/GIT_HASH +%%DATADIR%%/VERSION +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.avdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.avdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.cvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.cvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.rvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.rvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.vdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.vdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.avdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.avdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.cvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.cvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.rvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.rvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.vdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.vdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.avdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.avdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.cvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.cvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.rvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.rvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.vdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.vdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.accpvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.avdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.avdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.ccpvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.cvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.cvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Br.rvdz.bas 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