From owner-svn-ports-head@freebsd.org Sun Sep 2 07:49:05 2018 Return-Path: Delivered-To: svn-ports-head@mailman.ysv.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.ysv.freebsd.org (Postfix) with ESMTP id 642FAFE7C15; Sun, 2 Sep 2018 07:49:05 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client CN "mxrelay.nyi.freebsd.org", Issuer "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 11C7D8ECFD; Sun, 2 Sep 2018 07:49:05 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org (repo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 00A9D16605; Sun, 2 Sep 2018 07:49:04 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id w827n44q017524; Sun, 2 Sep 2018 07:49:04 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id w827n3iH017515; Sun, 2 Sep 2018 07:49:03 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <201809020749.w827n3iH017515@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Sun, 2 Sep 2018 07:49:03 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r478766 - in head/science: . dalton dalton/files X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: in head/science: . dalton dalton/files X-SVN-Commit-Revision: 478766 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-head@freebsd.org X-Mailman-Version: 2.1.27 Precedence: list List-Id: SVN commit messages for the ports tree for head List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Sun, 02 Sep 2018 07:49:05 -0000 Author: yuri Date: Sun Sep 2 07:49:02 2018 New Revision: 478766 URL: https://svnweb.freebsd.org/changeset/ports/478766 Log: New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry Added: head/science/dalton/ head/science/dalton/Makefile (contents, props changed) head/science/dalton/distinfo (contents, props changed) head/science/dalton/files/ head/science/dalton/files/patch-DALTON_cc_crayio.c (contents, props changed) head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake (contents, props changed) head/science/dalton/files/patch-cmake_SourcesDALTON.cmake (contents, props changed) head/science/dalton/files/patch-dalton.in (contents, props changed) head/science/dalton/pkg-descr (contents, props changed) head/science/dalton/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sun Sep 2 07:02:57 2018 (r478765) +++ head/science/Makefile Sun Sep 2 07:49:02 2018 (r478766) @@ -49,6 +49,7 @@ SUBDIR += colt SUBDIR += coot SUBDIR += crf++ + SUBDIR += dalton SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor Added: head/science/dalton/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/Makefile Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,37 @@ +# $FreeBSD$ + +PORTNAME= dalton +DISTVERSION= 2016.2 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Powerful molecular electronic structure program for quantum chemistry + +LICENSE= LGPL20 +xLICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= liblapack.so:math/lapack \ + libopenblas.so:math/openblas +RUN_DEPENDS= bash:shells/bash + +USES= cmake:outsource,noninja fortran python:build shebangfix +SHEBANG_FILES= dalton.in +USE_GITLAB= yes +GL_COMMIT= 130ffaa0613bb3af6cac766fc8183d6df7d68917 +USE_GITHUB= nodefault + +GL_TUPLE= bingao:gen1int:70d10a37390f4e42a90b2951cb3fec3e9a870d13:gen1int/external/gen1int \ + dalton:efs:ffc1a2f137fa6e322143bf84be724d9b815e637b:efs/external/efs \ + pe-software:pelib-public:f679dfbc5d16cb91cb964320782d02fdb011b1f6:pelib/external/pelib +GH_TUPLE= cstein:qfitlib:d931560:qfitlib/external/qfitlib \ + dftlibs:xcfun:177fcd96:xcfun/external/xcfun \ + dftlibs:xcint:2d1496f5:xcint/external/xcint + +BINARY_ALIAS= python=${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/ + +.include Added: head/science/dalton/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/distinfo Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,17 @@ +TIMESTAMP = 1535867480 +SHA256 (cstein-qfitlib-d931560_GH0.tar.gz) = db394ddc55e612d770104bf4cc23509c76645c2db9be360bb5c44d91f3a3b3e9 +SIZE (cstein-qfitlib-d931560_GH0.tar.gz) = 20644 +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 (PCMSolver-pcmsolver-v1.2.1_GH0.tar.gz) = aefaf84497a1c6157402ead46bb7bb32c919d15839906c6df85c9892c963b1c7 +SIZE (PCMSolver-pcmsolver-v1.2.1_GH0.tar.gz) = 98217947 +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-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 Added: head/science/dalton/files/patch-DALTON_cc_crayio.c ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/files/patch-DALTON_cc_crayio.c Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,15 @@ +--- DALTON/cc/crayio.c.orig 2018-09-02 02:03:25 UTC ++++ DALTON/cc/crayio.c +@@ -84,10 +84,10 @@ typedef int INTEGER; + This problem has been reported for many other programs, for eg. OS + X and HP/UX. Web searching engines are your friends. + */ +-#if defined (HAVE_NO_LSEEK64) ++//#if defined (HAVE_NO_LSEEK64) + #define lseek64 lseek + #define off64_t off_t +-#endif ++//#endif + + /* Disable old cruft. */ + #if defined(OLD_CRUFT) Added: head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,17 @@ +--- cmake/ConfigArchitecture.cmake.orig 2018-09-02 01:24:27 UTC ++++ cmake/ConfigArchitecture.cmake +@@ -6,6 +6,14 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" + endif() + endif() + ++if(${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) Added: head/science/dalton/files/patch-cmake_SourcesDALTON.cmake ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/files/patch-cmake_SourcesDALTON.cmake Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,11 @@ +--- 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};${DAL_PCM_SOURCES}") + endif() + set(DALTON_OWN_BLAS_SOURCES + DALTON/pdpack/gp_blas.F Added: head/science/dalton/files/patch-dalton.in ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/files/patch-dalton.in Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,24 @@ +--- dalton.in.orig 2018-09-02 07:27:27 UTC ++++ dalton.in +@@ -22,19 +22,10 @@ else #DALTON only + fi + + +-# radovan: this is to figure out the location of this script +-# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in +-SOURCE="${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 Added: head/science/dalton/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/pkg-descr Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,5 @@ +The Dalton program is designed to allow convenient, automated determination of a +large number of molecular properties based on an HF, DFT, MP2, coupled cluster, +or MCSCF reference wave function. + +WWW: http://daltonprogram.org/ Added: head/science/dalton/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dalton/pkg-plist Sun Sep 2 07:49:02 2018 (r478766) @@ -0,0 +1,311 @@ +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 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+%%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/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