diff --git a/science/Makefile b/science/Makefile index 4d7200d9d13b..98ca59dbb9db 100644 --- a/science/Makefile +++ b/science/Makefile @@ -1,410 +1,411 @@ 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-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 += 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 += 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 += helfem SUBDIR += hepmc3 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 += libecpint SUBDIR += libefp SUBDIR += libgeodecomp 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 += 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 += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf-cpp SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molscript SUBDIR += molsketch 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 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 += pastix SUBDIR += pcmsolver SUBDIR += phonopy 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-OpenMC SUBDIR += py-PubChemPy SUBDIR += py-PyFR SUBDIR += py-PyNE SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-access 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-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-liac-arff 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-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-pymol SUBDIR += py-pyosf SUBDIR += py-pysal SUBDIR += py-pyscf 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-segregation SUBDIR += py-segyio SUBDIR += py-sklearn-pandas SUBDIR += py-skrebate SUBDIR += py-spaghetti SUBDIR += py-spglib SUBDIR += py-tensorflow SUBDIR += py-tobler SUBDIR += py-trainstation 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 += 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 += szip SUBDIR += tblite SUBDIR += teem SUBDIR += tfel SUBDIR += tfel-edf SUBDIR += thermofun SUBDIR += tinker SUBDIR += udunits 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/openmolcas/Makefile b/science/openmolcas/Makefile new file mode 100644 index 000000000000..6c0b062fc8ee --- /dev/null +++ b/science/openmolcas/Makefile @@ -0,0 +1,48 @@ +PORTNAME= openmolcas +DISTVERSION= 22.02 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry software package + +LICENSE= LGPL21 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} +LIB_DEPENDS= libhdf5.so:science/hdf5 \ + libsz.so:science/szip \ + libxc.so:science/libxc + +USES= cmake fortran python shebangfix +USE_GCC= yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351 + +USE_GITLAB= yes +GL_ACCOUNT= Molcas +GL_PROJECT= OpenMolcas +GL_COMMIT= f8df69cf87b241a15ebc82d72a8f9a031a385dd4 + +USE_GITHUB= nodefault +GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \ + libwfa:libwfa:bbe3392a:libwfa/External/libwfa + +SHEBANG_FILES= sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version + +CMAKE_ARGS= -DEXTERNAL_LIBXC:STRING=${LOCALBASE} \ + -DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER} +#CMAKE_ON= # for EFPLIB, MSYM see https://gitlab.com/Molcas/OpenMolcas/-/issues/350, for WFA - hdf5 needs updating +CMAKE_OFF= BUILD_TESTING + +CMAKE_INSTALL_PREFIX= ${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352 + +BINARY_ALIAS= cpp=${CPP} # cpp is called from cmake scripts + +post-install: + # remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354 + @${RM} -r ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/lib + # remove unnecessary fines + @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md + @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE + # remove empty doc directory + @${RMDIR} ${STAGEDIR}${DATADIR}/doc + +.include diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo new file mode 100644 index 000000000000..962f32203d22 --- /dev/null +++ b/science/openmolcas/distinfo @@ -0,0 +1,7 @@ +TIMESTAMP = 1653368495 +SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2 +SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245 +SHA256 (libwfa-libwfa-bbe3392a_GH0.tar.gz) = c130488370ab0df228e532c80223ded3d23d80f04d405c2912588cfcfa05d121 +SIZE (libwfa-libwfa-bbe3392a_GH0.tar.gz) = 192935 +SHA256 (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 862ab4e5a76955e67af870c7c1b4344c250784299c5c0363c425a722671a892a +SIZE (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 38439145 diff --git a/science/openmolcas/files/patch-CMakeLists.txt b/science/openmolcas/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..5fff45b0e5f2 --- /dev/null +++ b/science/openmolcas/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2022-05-24 05:51:48 UTC ++++ CMakeLists.txt +@@ -48,7 +48,7 @@ find_program (GIT "git") + find_program (PERL "perl") + mark_as_advanced (FORCE GIT PERL) + +-FIND_PACKAGE (Python COMPONENTS Interpreter) ++FIND_PACKAGE (Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter) + + ################################################################################ + # # diff --git a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c new file mode 100644 index 000000000000..3044e1ea5261 --- /dev/null +++ b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c @@ -0,0 +1,11 @@ +--- src/mma_util/cgetshmem.c.orig 2022-05-24 05:38:26 UTC ++++ src/mma_util/cgetshmem.c +@@ -134,6 +134,8 @@ INT add_shmentry(mstat *MM, mentry *tmp, char *path, I + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL); + #elif _AIX_ + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_PIN); ++#elif __FreeBSD__ ++ shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL); + #else + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED); + /* shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED|SHM_NORESERVE);*/ diff --git a/science/openmolcas/pkg-descr b/science/openmolcas/pkg-descr new file mode 100644 index 000000000000..3a31527b5097 --- /dev/null +++ b/science/openmolcas/pkg-descr @@ -0,0 +1,6 @@ +OpenMolcas is a quantum chemistry software package. + +The key feature of OpenMolcas is the multiconfigurational +approach to the electronic structure. + +WWW: https://gitlab.com/Molcas/OpenMolcas diff --git a/science/openmolcas/pkg-plist b/science/openmolcas/pkg-plist new file mode 100644 index 000000000000..3c439dfd8557 --- /dev/null +++ b/science/openmolcas/pkg-plist @@ -0,0 +1,214 @@ +%%DATADIR%%/.molcashome +%%DATADIR%%/.molcasversion +%%DATADIR%%/basis_library/3-21G +%%DATADIR%%/basis_library/4-31G +%%DATADIR%%/basis_library/5-21G +%%DATADIR%%/basis_library/6-311Gpp +%%DATADIR%%/basis_library/6-31G +%%DATADIR%%/basis_library/6-31Gpp +%%DATADIR%%/basis_library/AHLRICHS_VDZ +%%DATADIR%%/basis_library/AHLRICHS_VTZ +%%DATADIR%%/basis_library/AIMP.README +%%DATADIR%%/basis_library/ANO-DK3 +%%DATADIR%%/basis_library/ANO-L +%%DATADIR%%/basis_library/ANO-ORCA +%%DATADIR%%/basis_library/ANO-R +%%DATADIR%%/basis_library/ANO-RCC +%%DATADIR%%/basis_library/ANO-RCC.README +%%DATADIR%%/basis_library/ANO-S +%%DATADIR%%/basis_library/ANO-XS +%%DATADIR%%/basis_library/AUG-CC-PV5Z +%%DATADIR%%/basis_library/AUG-CC-PV6Z +%%DATADIR%%/basis_library/AUG-CC-PVDZ +%%DATADIR%%/basis_library/AUG-CC-PVQZ +%%DATADIR%%/basis_library/AUG-CC-PVTZ +%%DATADIR%%/basis_library/AUG-PC-0 +%%DATADIR%%/basis_library/AUG-PC-1 +%%DATADIR%%/basis_library/AUG-PC-2 +%%DATADIR%%/basis_library/AUG-PC-3 +%%DATADIR%%/basis_library/AUG-PC-4 +%%DATADIR%%/basis_library/CC-PV5Z +%%DATADIR%%/basis_library/CC-PV5Z-DK +%%DATADIR%%/basis_library/CC-PVDZ +%%DATADIR%%/basis_library/CC-PVDZ-DK +%%DATADIR%%/basis_library/CC-PVQZ +%%DATADIR%%/basis_library/CC-PVQZ-DK +%%DATADIR%%/basis_library/CC-PVTZ +%%DATADIR%%/basis_library/CC-PVTZ-DK +%%DATADIR%%/basis_library/CC-PWCV5Z-DK +%%DATADIR%%/basis_library/CC-PWCVQZ-DK +%%DATADIR%%/basis_library/CC-PWCVTZ-DK +%%DATADIR%%/basis_library/CG-AIMP +%%DATADIR%%/basis_library/DEF-SV-P +%%DATADIR%%/basis_library/DEF-SVP +%%DATADIR%%/basis_library/DEF-TZVP +%%DATADIR%%/basis_library/DEF2-SVP +%%DATADIR%%/basis_library/DEF2-TZVP +%%DATADIR%%/basis_library/DEF2-TZVPP +%%DATADIR%%/basis_library/EMB-AIMP +%%DATADIR%%/basis_library/JGAUSS-DZP +%%DATADIR%%/basis_library/LANL2DZ +%%DATADIR%%/basis_library/LANL2DZ_NL +%%DATADIR%%/basis_library/MCP-AQZP +%%DATADIR%%/basis_library/MCP-ATZP +%%DATADIR%%/basis_library/MCP-DZP +%%DATADIR%%/basis_library/MCP-QZP +%%DATADIR%%/basis_library/MCP-TZP +%%DATADIR%%/basis_library/MUONIC +%%DATADIR%%/basis_library/NP-AIMP +%%DATADIR%%/basis_library/NR-AIMP +%%DATADIR%%/basis_library/PC-0 +%%DATADIR%%/basis_library/PC-1 +%%DATADIR%%/basis_library/PC-2 +%%DATADIR%%/basis_library/PC-3 +%%DATADIR%%/basis_library/PC-4 +%%DATADIR%%/basis_library/QRPLIB +%%DATADIR%%/basis_library/RAF-R +%%DATADIR%%/basis_library/RYDBERG +%%DATADIR%%/basis_library/SADLEJ_PVTZ +%%DATADIR%%/basis_library/SARC2-QZVP-DKH2 +%%DATADIR%%/basis_library/STO-3G +%%DATADIR%%/basis_library/STUTTGART +%%DATADIR%%/basis_library/STUTTGART_NL +%%DATADIR%%/basis_library/basis.tbl +%%DATADIR%%/basis_library/basistype.tbl +%%DATADIR%%/basis_library/c_Basis/DEF-SV-P +%%DATADIR%%/basis_library/c_Basis/DEF-SVP +%%DATADIR%%/basis_library/c_Basis/DEF-TZVP +%%DATADIR%%/basis_library/c_Basis/basis.tbl +%%DATADIR%%/basis_library/c_Basis/basistype.tbl +%%DATADIR%%/basis_library/c_Basis/trans.tbl +%%DATADIR%%/basis_library/j_Basis/DEF-SV-P +%%DATADIR%%/basis_library/j_Basis/DEF-SVP +%%DATADIR%%/basis_library/j_Basis/DEF-TZVP +%%DATADIR%%/basis_library/j_Basis/basis.tbl +%%DATADIR%%/basis_library/j_Basis/basistype.tbl +%%DATADIR%%/basis_library/j_Basis/trans.tbl +%%DATADIR%%/basis_library/jk_Basis/CC-PVTZ +%%DATADIR%%/basis_library/jk_Basis/DEF-SV-P +%%DATADIR%%/basis_library/jk_Basis/DEF-SVP +%%DATADIR%%/basis_library/jk_Basis/basis.tbl +%%DATADIR%%/basis_library/jk_Basis/basistype.tbl 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