Index: head/science/dalton/Makefile =================================================================== --- head/science/dalton/Makefile (revision 487649) +++ head/science/dalton/Makefile (revision 487650) @@ -1,40 +1,37 @@ # $FreeBSD$ PORTNAME= dalton -DISTVERSION= 2016.2 -PORTREVISION= 2 +DISTVERSION= 2018.0 CATEGORIES= science -PATCH_SITES= https://gitlab.com/${PORTNAME}/${PORTNAME}/commit/ -PATCHFILES= b838ac7be3bba7fe9bc0fdf81b20cde37a38f3c0.patch:-p1 - MAINTAINER= yuri@FreeBSD.org COMMENT= Powerful molecular electronic structure program for quantum chemistry -LICENSE= GPLv2 +LICENSE= LGPL21 LIB_DEPENDS= liblapack.so:math/lapack \ libopenblas.so:math/openblas RUN_DEPENDS= bash:shells/bash USES= cmake:outsource,noninja fortran python:build shebangfix SHEBANG_FILES= dalton.in USE_GITLAB= yes -GL_COMMIT= 130ffaa0613bb3af6cac766fc8183d6df7d68917 +GL_COMMIT= d16802317e0785578e491e600c73cfb6bfb70ff0 USE_GITHUB= nodefault -GL_TUPLE= bingao:gen1int:70d10a37390f4e42a90b2951cb3fec3e9a870d13:gen1int/external/gen1int \ +GL_TUPLE= bingao:gen1int:1e4148ecd676761b3399801acba443925a1fee6b:gen1int/external/gen1int \ dalton:efs:ffc1a2f137fa6e322143bf84be724d9b815e637b:efs/external/efs \ - pe-software:pelib-public:f679dfbc5d16cb91cb964320782d02fdb011b1f6:pelib/external/pelib -GH_TUPLE= cstein:qfitlib:d931560:qfitlib/external/qfitlib \ + pe-software:pelib-public:ba0ba35e9d8f5663f320fb3de6010fb66106ed80:pelib/external/pelib +GH_TUPLE= cstein:qfitlib:fdf3f38:qfitlib/external/qfitlib \ dftlibs:xcfun:177fcd96:xcfun/external/xcfun \ dftlibs:xcint:2d1496f5:xcint/external/xcint BINARY_ALIAS= python=${PYTHON_CMD} post-install: @${MV} ${STAGEDIR}${PREFIX}/${PORTNAME} ${STAGEDIR}${DATADIR} @${REINPLACE_CMD} -i '' 's|%%SCRIPT_DIR%%|${DATADIR}|; s|%%PREFIX%%|${PREFIX}|' ${STAGEDIR}${DATADIR}/${PORTNAME} @${MV} ${STAGEDIR}${DATADIR}/${PORTNAME}* ${STAGEDIR}${PREFIX}/bin/ + @cd ${STAGEDIR}${DATADIR} && ${RM} -r tools/CMakeFiles tools/Makefile tools/cmake_install.cmake .include Index: head/science/dalton/distinfo =================================================================== --- head/science/dalton/distinfo (revision 487649) +++ head/science/dalton/distinfo (revision 487650) @@ -1,17 +1,15 @@ -TIMESTAMP = 1541354690 -SHA256 (cstein-qfitlib-d931560_GH0.tar.gz) = db394ddc55e612d770104bf4cc23509c76645c2db9be360bb5c44d91f3a3b3e9 -SIZE (cstein-qfitlib-d931560_GH0.tar.gz) = 20644 +TIMESTAMP = 1545018905 +SHA256 (cstein-qfitlib-fdf3f38_GH0.tar.gz) = eb9bf8d5a59e5bf343796abd4882f7a7f85aa4172e70198c5eaad797c57919ee +SIZE (cstein-qfitlib-fdf3f38_GH0.tar.gz) = 49762 SHA256 (dftlibs-xcfun-177fcd96_GH0.tar.gz) = 101ea603ff5711a8c6427611244d4812edca678457dc23a62d1586df092c6d0c SIZE (dftlibs-xcfun-177fcd96_GH0.tar.gz) = 145555 SHA256 (dftlibs-xcint-2d1496f5_GH0.tar.gz) = d1f8dc0470fdea82af4aeb87e37df2017981ea3ddc9e9910e358aa261f3b3f1b SIZE (dftlibs-xcint-2d1496f5_GH0.tar.gz) = 77872 -SHA256 (dalton-dalton-130ffaa0613bb3af6cac766fc8183d6df7d68917_GL0.tar.gz) = a06b85d199039db5bd870588c7055ddd872e8624150be8c78f736ec2e5826296 -SIZE (dalton-dalton-130ffaa0613bb3af6cac766fc8183d6df7d68917_GL0.tar.gz) = 33014691 -SHA256 (dalton-gen1int-70d10a37390f4e42a90b2951cb3fec3e9a870d13_GL0.tar.gz) = 501bd7fe2a696beb9a2747d554724c7d9f8b9dd30119f6cc00470b5a2ce9cc10 -SIZE (dalton-gen1int-70d10a37390f4e42a90b2951cb3fec3e9a870d13_GL0.tar.gz) = 2890683 +SHA256 (dalton-dalton-d16802317e0785578e491e600c73cfb6bfb70ff0_GL0.tar.gz) = b5e22529b5c1ea67c717ba840b8bb1c81926ef7fb4755d2bfede8ccd300b5a1c +SIZE (dalton-dalton-d16802317e0785578e491e600c73cfb6bfb70ff0_GL0.tar.gz) = 38337007 +SHA256 (dalton-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 24af3d6e7408be3efd04aa0ded641110f9dd11aee21ba6a273e21c0c04b266bc +SIZE (dalton-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 2889905 SHA256 (dalton-efs-ffc1a2f137fa6e322143bf84be724d9b815e637b_GL0.tar.gz) = 235cf0cc8941f2a739d426885a2fb40e95727f6296203b3cf7c593ae7cf0266f SIZE (dalton-efs-ffc1a2f137fa6e322143bf84be724d9b815e637b_GL0.tar.gz) = 193905 -SHA256 (dalton-pelib-public-f679dfbc5d16cb91cb964320782d02fdb011b1f6_GL0.tar.gz) = c2f8abd5ae3ead95cd97abd196427426ffacad1669028ca02747bd86323a02a3 -SIZE (dalton-pelib-public-f679dfbc5d16cb91cb964320782d02fdb011b1f6_GL0.tar.gz) = 51719 -SHA256 (b838ac7be3bba7fe9bc0fdf81b20cde37a38f3c0.patch) = 26ba9435a79aa96ce0a478dc39bead06b50a19ff02e409a3e0a45953e2a7081e -SIZE (b838ac7be3bba7fe9bc0fdf81b20cde37a38f3c0.patch) = 842 +SHA256 (dalton-pelib-public-ba0ba35e9d8f5663f320fb3de6010fb66106ed80_GL0.tar.gz) = f8ae7d7ef4aeedb23a71242830f0116772c12844f9cf8e467cf28490ff9b14d6 +SIZE (dalton-pelib-public-ba0ba35e9d8f5663f320fb3de6010fb66106ed80_GL0.tar.gz) = 54928 Index: head/science/dalton/files/patch-cmake_SourcesDALTON.cmake =================================================================== --- head/science/dalton/files/patch-cmake_SourcesDALTON.cmake (revision 487649) +++ head/science/dalton/files/patch-cmake_SourcesDALTON.cmake (nonexistent) @@ -1,11 +0,0 @@ ---- cmake/SourcesDALTON.cmake.orig 2018-09-02 05:37:01 UTC -+++ cmake/SourcesDALTON.cmake -@@ -790,7 +790,7 @@ if(ENABLE_PCMSOLVER) - DALTON/pcm/pcm_write.F90 - DALTON/pcm/pcm_utils.F90 - ) -- set(DALTON_FREE_FORTRAN_SOURCES "${DALTON_FREE_FORTRAN_SOURCES} ${DAL_PCM_SOURCES}") -+ set(DALTON_FREE_FORTRAN_SOURCES "${DALTON_FREE_FORTRAN_SOURCES};${DAL_PCM_SOURCES}") - endif() - set(DALTON_OWN_BLAS_SOURCES - DALTON/pdpack/gp_blas.F Property changes on: head/science/dalton/files/patch-cmake_SourcesDALTON.cmake ___________________________________________________________________ Deleted: fbsd:nokeywords ## -1 +0,0 ## -yes \ No newline at end of property Deleted: svn:eol-style ## -1 +0,0 ## -native \ No newline at end of property Deleted: svn:mime-type ## -1 +0,0 ## -text/plain \ No newline at end of property Index: head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake =================================================================== --- head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake (revision 487649) +++ head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake (revision 487650) @@ -1,17 +1,17 @@ ---- cmake/ConfigArchitecture.cmake.orig 2018-09-02 01:24:27 UTC +--- cmake/ConfigArchitecture.cmake.orig 2018-11-19 22:33:46 UTC +++ cmake/ConfigArchitecture.cmake -@@ -6,6 +6,14 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" +@@ -14,6 +14,14 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "FreeBS endif() endif() +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD|DragonFly") + add_definitions(-DSYS_LINUX) # it's easier to just change to SYS_LINUX for now + add_definitions(-DSYS_UNIX) + if(${CMAKE_HOST_SYSTEM_PROCESSOR} MATCHES "i686") + add_definitions(-DARCH32BIT) + endif() +endif() + if(${CMAKE_SYSTEM_NAME} STREQUAL "Darwin") add_definitions(-DSYS_DARWIN) add_definitions(-DSYS_UNIX) Index: head/science/dalton/files/patch-dalton.in =================================================================== --- head/science/dalton/files/patch-dalton.in (revision 487649) +++ head/science/dalton/files/patch-dalton.in (revision 487650) @@ -1,24 +1,32 @@ ---- dalton.in.orig 2018-09-02 07:27:27 UTC +--- dalton.in.orig 2018-12-17 03:56:23 UTC +++ dalton.in -@@ -22,19 +22,10 @@ else #DALTON only - fi +@@ -18,18 +18,9 @@ mpi_enabled=@ENABLE_MPI@ + dalton="dalton" + DALTON="DALTON" - -# radovan: this is to figure out the location of this script -# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in -SOURCE="${BASH_SOURCE[0]}" -while [ -h "$SOURCE" ]; do # resolve $SOURCE until the file is no longer a symlink - SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" - SOURCE="$(readlink "$SOURCE")" - # if $SOURCE was a relative symlink, we need to resolve it relative to the path where the symlink file was located - [[ $SOURCE != /* ]] && SOURCE="$SCRIPT_DIR/$SOURCE" -done -SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" +SCRIPT_DIR="%%SCRIPT_DIR%%" - LSLIB_TEST=$SCRIPT_DIR/lslib_tester.x -DALTON_EXECUTABLE=$SCRIPT_DIR/$dalton.x +DALTON_EXECUTABLE=%%PREFIX%%/bin/$dalton.x which mpirun > /dev/null # check if mpirun exists, if not, then assume mpiexec if [ $? -eq 0 ]; then +@@ -494,7 +485,7 @@ if [ $opt_cpexe -eq 1 ] ; then + fi + done + fi +- DALTON_EXECUTABLE=$SCRATCHDIR/dalton.x ++ DALTON_EXECUTABLE=%%PREFIX%%/bin/dalton.x + fi + + if ! [ -s "$DALTON_EXECUTABLE" -a -x "$DALTON_EXECUTABLE" ]; then Index: head/science/dalton/pkg-plist =================================================================== --- head/science/dalton/pkg-plist (revision 487649) +++ head/science/dalton/pkg-plist (revision 487650) @@ -1,311 +1,318 @@ bin/dalton bin/dalton.x %%DATADIR%%/GIT_HASH %%DATADIR%%/VERSION %%DATADIR%%/basis/3-21++G %%DATADIR%%/basis/3-21++G* %%DATADIR%%/basis/3-21G %%DATADIR%%/basis/3-21G* %%DATADIR%%/basis/4-31G %%DATADIR%%/basis/6-31++G %%DATADIR%%/basis/6-31++G* %%DATADIR%%/basis/6-31++G** %%DATADIR%%/basis/6-31+G %%DATADIR%%/basis/6-31+G* %%DATADIR%%/basis/6-311++G(2d,2p) %%DATADIR%%/basis/6-311++G(3df,3pd) %%DATADIR%%/basis/6-311++G** %%DATADIR%%/basis/6-311+G* %%DATADIR%%/basis/6-311G %%DATADIR%%/basis/6-311G(2df,2pd) %%DATADIR%%/basis/6-311G* %%DATADIR%%/basis/6-311G** %%DATADIR%%/basis/6-31G %%DATADIR%%/basis/6-31G(3df,3pd) %%DATADIR%%/basis/6-31G* %%DATADIR%%/basis/6-31G** %%DATADIR%%/basis/ANO-DK3 %%DATADIR%%/basis/ANO-RCC %%DATADIR%%/basis/Ahlrichs-Coulomb-Fit %%DATADIR%%/basis/Ahlrichs-TZV %%DATADIR%%/basis/Ahlrichs-VDZ %%DATADIR%%/basis/Ahlrichs-VTZ %%DATADIR%%/basis/Ahlrichs-pVDZ %%DATADIR%%/basis/Almlof-Taylor-ANO %%DATADIR%%/basis/DZ(Dunning) %%DATADIR%%/basis/DZ+Rydberg(Dunning) %%DATADIR%%/basis/DZP(Dunning) %%DATADIR%%/basis/DZP+Diffuse(Dunning) %%DATADIR%%/basis/DZP+Rydberg(Dunning) %%DATADIR%%/basis/GAMESS-PVTZ %%DATADIR%%/basis/GAMESS-VTZ %%DATADIR%%/basis/Huckel %%DATADIR%%/basis/Huckel_old %%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/MINI(Huzinaga) %%DATADIR%%/basis/MINI(Scaled) %%DATADIR%%/basis/McLean-Chandler-VTZ %%DATADIR%%/basis/N07D:B3LYP %%DATADIR%%/basis/NASA-Ames-ANO %%DATADIR%%/basis/NQvD %%DATADIR%%/basis/STO-2G %%DATADIR%%/basis/STO-3G %%DATADIR%%/basis/STO-6G %%DATADIR%%/basis/SV(Dunning-Hay) %%DATADIR%%/basis/SV+DoubleRydberg(Dunning-Hay) %%DATADIR%%/basis/SV+Rydberg(Dunning-Hay) %%DATADIR%%/basis/SVP(Dunning-Hay) %%DATADIR%%/basis/SVP+Diffuse(Dunning-Hay) %%DATADIR%%/basis/Sadlej-pVTZ %%DATADIR%%/basis/Sadlej-pVTZ-J %%DATADIR%%/basis/TZ(Dunning) %%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-TZV2P %%DATADIR%%/basis/Turbomole-TZVP %%DATADIR%%/basis/Turbomole-TZVPP %%DATADIR%%/basis/Turbomole-TZVPPP %%DATADIR%%/basis/UnitTest_genD %%DATADIR%%/basis/UnitTest_genF %%DATADIR%%/basis/UnitTest_genP %%DATADIR%%/basis/UnitTest_genS %%DATADIR%%/basis/UnitTest_segD %%DATADIR%%/basis/UnitTest_segD1p %%DATADIR%%/basis/UnitTest_segF %%DATADIR%%/basis/UnitTest_segF1p %%DATADIR%%/basis/UnitTest_segP %%DATADIR%%/basis/UnitTest_segP1p %%DATADIR%%/basis/UnitTest_segS %%DATADIR%%/basis/UnitTest_segS1p %%DATADIR%%/basis/UnitTest_segSP %%DATADIR%%/basis/Wachtersa+f %%DATADIR%%/basis/ano-1 %%DATADIR%%/basis/ano-2 %%DATADIR%%/basis/ano-3 %%DATADIR%%/basis/ano-4 %%DATADIR%%/basis/apc-0 %%DATADIR%%/basis/apc-1 %%DATADIR%%/basis/apc-2 %%DATADIR%%/basis/apc-3 %%DATADIR%%/basis/apc-4 %%DATADIR%%/basis/aug-Test %%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-pV5Z-DK %%DATADIR%%/basis/aug-cc-pV5Z-RI %%DATADIR%%/basis/aug-cc-pV5Z_OPTRI %%DATADIR%%/basis/aug-cc-pV6Z %%DATADIR%%/basis/aug-cc-pV6Z-RI %%DATADIR%%/basis/aug-cc-pVDZ %%DATADIR%%/basis/aug-cc-pVDZ-DK %%DATADIR%%/basis/aug-cc-pVDZ-RI %%DATADIR%%/basis/aug-cc-pVDZ_OPTRI %%DATADIR%%/basis/aug-cc-pVQZ %%DATADIR%%/basis/aug-cc-pVQZ-DK %%DATADIR%%/basis/aug-cc-pVQZ-RI %%DATADIR%%/basis/aug-cc-pVQZ_OPTRI %%DATADIR%%/basis/aug-cc-pVTZ %%DATADIR%%/basis/aug-cc-pVTZ-DK %%DATADIR%%/basis/aug-cc-pVTZ-J %%DATADIR%%/basis/aug-cc-pVTZ-RI %%DATADIR%%/basis/aug-cc-pVTZ-lresc %%DATADIR%%/basis/aug-cc-pVTZ_OPTRI %%DATADIR%%/basis/aug-cc-pwCV5Z-RI %%DATADIR%%/basis/aug-cc-pwCVQZ-RI %%DATADIR%%/basis/aug-cc-pwCVTZ-RI %%DATADIR%%/basis/aug-pV7Z %%DATADIR%%/basis/aug-pc-0_emsl %%DATADIR%%/basis/aug-pc-1_emsl %%DATADIR%%/basis/aug-pc-2_emsl %%DATADIR%%/basis/aug-pc-3_emsl %%DATADIR%%/basis/aug-pc-4_emsl %%DATADIR%%/basis/aug-pcseg-0 %%DATADIR%%/basis/aug-pcseg-1 %%DATADIR%%/basis/aug-pcseg-2 %%DATADIR%%/basis/aug-pcseg-3 %%DATADIR%%/basis/aug-pcseg-4 %%DATADIR%%/basis/aug_cc_pv5z_pp %%DATADIR%%/basis/aug_cc_pvdz_pp %%DATADIR%%/basis/aug_cc_pvqz_pp %%DATADIR%%/basis/aug_cc_pvtz_pp %%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-pV5Z-RI %%DATADIR%%/basis/cc-pV5Zdenfit %%DATADIR%%/basis/cc-pV6Z %%DATADIR%%/basis/cc-pV6Z-RI %%DATADIR%%/basis/cc-pVDZ -%%DATADIR%%/basis/cc-pVDZ+ %%DATADIR%%/basis/cc-pVDZ-DK %%DATADIR%%/basis/cc-pVDZ-F12 %%DATADIR%%/basis/cc-pVDZ-F12_OPTRI %%DATADIR%%/basis/cc-pVDZ-RI %%DATADIR%%/basis/cc-pVDZ-uncontracted %%DATADIR%%/basis/cc-pVDZ_emsl %%DATADIR%%/basis/cc-pVQZ %%DATADIR%%/basis/cc-pVQZ-DK %%DATADIR%%/basis/cc-pVQZ-F12 %%DATADIR%%/basis/cc-pVQZ-F12_OPTRI %%DATADIR%%/basis/cc-pVQZ-RI %%DATADIR%%/basis/cc-pVQZdenfit %%DATADIR%%/basis/cc-pVTZ %%DATADIR%%/basis/cc-pVTZ-DK %%DATADIR%%/basis/cc-pVTZ-F12 %%DATADIR%%/basis/cc-pVTZ-F12_OPTRI %%DATADIR%%/basis/cc-pVTZ-RI %%DATADIR%%/basis/cc-pVTZ_apra %%DATADIR%%/basis/cc-pVTZ_emsl %%DATADIR%%/basis/cc-pVTZdenfit %%DATADIR%%/basis/cc-pwCV5Z %%DATADIR%%/basis/cc-pwCV5Z-DK %%DATADIR%%/basis/cc-pwCVDZ %%DATADIR%%/basis/cc-pwCVQZ %%DATADIR%%/basis/cc-pwCVQZ-DK %%DATADIR%%/basis/cc-pwCVTZ %%DATADIR%%/basis/cc-pwCVTZ-DK %%DATADIR%%/basis/cc_pv5z_pp %%DATADIR%%/basis/cc_pvdz_pp %%DATADIR%%/basis/cc_pvqz_pp %%DATADIR%%/basis/cc_pvtz_pp %%DATADIR%%/basis/cc_pwcv5z_pp %%DATADIR%%/basis/cc_pwcvdz_pp %%DATADIR%%/basis/cc_pwcvqz_pp %%DATADIR%%/basis/cc_pwcvtz_pp %%DATADIR%%/basis/crenbl_ecp %%DATADIR%%/basis/crenbs_ecp %%DATADIR%%/basis/def2_qzvp %%DATADIR%%/basis/def2_qzvpp %%DATADIR%%/basis/def2_sv_p %%DATADIR%%/basis/def2_svp %%DATADIR%%/basis/def2_tzvp %%DATADIR%%/basis/def2_tzvpp %%DATADIR%%/basis/df-def2 %%DATADIR%%/basis/dzq %%DATADIR%%/basis/ecp-sdd-DZ %%DATADIR%%/basis/ecp_data/aug_cc_pv5z_pp %%DATADIR%%/basis/ecp_data/aug_cc_pvdz_pp %%DATADIR%%/basis/ecp_data/aug_cc_pvqz_pp %%DATADIR%%/basis/ecp_data/aug_cc_pvtz_pp %%DATADIR%%/basis/ecp_data/cc_pv5z_pp %%DATADIR%%/basis/ecp_data/cc_pvdz_pp %%DATADIR%%/basis/ecp_data/cc_pvqz_pp %%DATADIR%%/basis/ecp_data/cc_pvtz_pp %%DATADIR%%/basis/ecp_data/cc_pwcv5z_pp %%DATADIR%%/basis/ecp_data/cc_pwcvdz_pp %%DATADIR%%/basis/ecp_data/cc_pwcvqz_pp %%DATADIR%%/basis/ecp_data/cc_pwcvtz_pp %%DATADIR%%/basis/ecp_data/crenbl_ecp %%DATADIR%%/basis/ecp_data/crenbs_ecp %%DATADIR%%/basis/ecp_data/def2_qzvp %%DATADIR%%/basis/ecp_data/def2_qzvpp %%DATADIR%%/basis/ecp_data/def2_sv_p %%DATADIR%%/basis/ecp_data/def2_svp %%DATADIR%%/basis/ecp_data/def2_tzvp %%DATADIR%%/basis/ecp_data/def2_tzvpp %%DATADIR%%/basis/ecp_data/dzq %%DATADIR%%/basis/ecp_data/ecp-sdd-DZ %%DATADIR%%/basis/ecp_data/hay_wadt_mb_n1_ecp %%DATADIR%%/basis/ecp_data/hay_wadt_vdz_n1_ecp %%DATADIR%%/basis/ecp_data/lanl08 %%DATADIR%%/basis/ecp_data/lanl08_f %%DATADIR%%/basis/ecp_data/lanl08_p %%DATADIR%%/basis/ecp_data/lanl08d %%DATADIR%%/basis/ecp_data/lanl2dz_ecp %%DATADIR%%/basis/ecp_data/lanl2dzdp_ecp %%DATADIR%%/basis/ecp_data/lanl2tz %%DATADIR%%/basis/ecp_data/lanl2tz_f %%DATADIR%%/basis/ecp_data/lanl2tz_p %%DATADIR%%/basis/ecp_data/modified_lanl2dz %%DATADIR%%/basis/ecp_data/sbkjc_polarized_p_2d_lfk %%DATADIR%%/basis/ecp_data/sbkjc_vdz_ecp %%DATADIR%%/basis/ecp_data/sdb_aug_cc_pvqz %%DATADIR%%/basis/ecp_data/sdb_aug_cc_pvtz %%DATADIR%%/basis/ecp_data/sdb_cc_pvqz %%DATADIR%%/basis/ecp_data/sdb_cc_pvtz %%DATADIR%%/basis/ecp_data/stuttgart_rlc_ecp %%DATADIR%%/basis/ecp_data/stuttgart_rsc_1997_ecp %%DATADIR%%/basis/ecp_data/stuttgart_rsc_ano_ecp %%DATADIR%%/basis/ecp_data/stuttgart_rsc_segmented_ecp %%DATADIR%%/basis/hay_wadt_mb_n1_ecp %%DATADIR%%/basis/hay_wadt_vdz_n1_ecp %%DATADIR%%/basis/lanl08 %%DATADIR%%/basis/lanl08_f %%DATADIR%%/basis/lanl08_p %%DATADIR%%/basis/lanl08d %%DATADIR%%/basis/lanl2dz_ecp %%DATADIR%%/basis/lanl2dzdp_ecp %%DATADIR%%/basis/lanl2tz %%DATADIR%%/basis/lanl2tz_f %%DATADIR%%/basis/lanl2tz_p +%%DATADIR%%/basis/loprop-6-31+G* +%%DATADIR%%/basis/loprop-6-31G* +%%DATADIR%%/basis/loprop-aug-cc-pVDZ +%%DATADIR%%/basis/loprop-aug-cc-pVQZ +%%DATADIR%%/basis/loprop-aug-cc-pVTZ +%%DATADIR%%/basis/loprop-augx-cc-pVDZ +%%DATADIR%%/basis/loprop-cc-pVDZ +%%DATADIR%%/basis/loprop-cc-pVTZ %%DATADIR%%/basis/modified_lanl2dz %%DATADIR%%/basis/pV6Z %%DATADIR%%/basis/pV7Z %%DATADIR%%/basis/pc-0 %%DATADIR%%/basis/pc-0_emsl %%DATADIR%%/basis/pc-1 %%DATADIR%%/basis/pc-1_emsl %%DATADIR%%/basis/pc-2 %%DATADIR%%/basis/pc-2_emsl %%DATADIR%%/basis/pc-3 %%DATADIR%%/basis/pc-3_emsl %%DATADIR%%/basis/pc-4 %%DATADIR%%/basis/pc-4_emsl %%DATADIR%%/basis/pcS-0 %%DATADIR%%/basis/pcS-1 %%DATADIR%%/basis/pcS-2 %%DATADIR%%/basis/pcS-3 %%DATADIR%%/basis/pcS-4 %%DATADIR%%/basis/pcseg-0 %%DATADIR%%/basis/pcseg-1 %%DATADIR%%/basis/pcseg-2 %%DATADIR%%/basis/pcseg-3 %%DATADIR%%/basis/pcseg-4 %%DATADIR%%/basis/raf-r %%DATADIR%%/basis/sbkjc_polarized_p_2d_lfk %%DATADIR%%/basis/sbkjc_vdz_ecp %%DATADIR%%/basis/sdb_aug_cc_pvqz %%DATADIR%%/basis/sdb_aug_cc_pvtz %%DATADIR%%/basis/sdb_cc_pvqz %%DATADIR%%/basis/sdb_cc_pvtz %%DATADIR%%/basis/stuttgart_rlc_ecp %%DATADIR%%/basis/stuttgart_rsc_1997_ecp %%DATADIR%%/basis/stuttgart_rsc_ano_ecp %%DATADIR%%/basis/stuttgart_rsc_segmented_ecp %%DATADIR%%/basis/testbasis %%DATADIR%%/basis/transformformattetBasistoFreeFormat.f90 %%DATADIR%%/tools/FChk2HES %%DATADIR%%/tools/aces2dalton %%DATADIR%%/tools/distances %%DATADIR%%/tools/labread %%DATADIR%%/tools/xyz2dalton