New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry

8 files changed, 437 insertions, 0 deletions

diff --git a/science/dalton/Makefile b/science/dalton/Makefile
new file mode 100644
index 000000000000..5b6ef09e718a
--- /dev/null
+++ b/science/dalton/Makefile
@@ -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 <bsd.port.mk>
diff --git a/science/dalton/distinfo b/science/dalton/distinfo
new file mode 100644
index 000000000000..c818eaf35283
--- /dev/null
+++ b/science/dalton/distinfo
@@ -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
diff --git a/science/dalton/files/patch-DALTON_cc_crayio.c b/science/dalton/files/patch-DALTON_cc_crayio.c
new file mode 100644
index 000000000000..435e31409f6d
--- /dev/null
+++ b/science/dalton/files/patch-DALTON_cc_crayio.c
@@ -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)
diff --git a/science/dalton/files/patch-cmake_ConfigArchitecture.cmake b/science/dalton/files/patch-cmake_ConfigArchitecture.cmake
new file mode 100644
index 000000000000..cacda2418823
--- /dev/null
+++ b/science/dalton/files/patch-cmake_ConfigArchitecture.cmake
@@ -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)
diff --git a/science/dalton/files/patch-cmake_SourcesDALTON.cmake b/science/dalton/files/patch-cmake_SourcesDALTON.cmake
new file mode 100644
index 000000000000..a61ed7b6b040
--- /dev/null
+++ b/science/dalton/files/patch-cmake_SourcesDALTON.cmake
@@ -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};${DAL_PCM_SOURCES}")
+ endif()
+ set(DALTON_OWN_BLAS_SOURCES
+     DALTON/pdpack/gp_blas.F
diff --git a/science/dalton/files/patch-dalton.in b/science/dalton/files/patch-dalton.in
new file mode 100644
index 000000000000..bff2e9fc8168
--- /dev/null
+++ b/science/dalton/files/patch-dalton.in
@@ -0,0 +1,24 @@
+--- dalton.in.orig	2018-09-02 07:27:27 UTC
++++ dalton.in
+@@ -22,19 +22,10 @@ else #DALTON only
+ fi
+ 
+ 
+-# radovan: this is to figure out the location of this script
+-# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in
+-SOURCE="${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
diff --git a/science/dalton/pkg-descr b/science/dalton/pkg-descr
new file mode 100644
index 000000000000..b871e946d9e7
--- /dev/null
+++ b/science/dalton/pkg-descr
@@ -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/
diff --git a/science/dalton/pkg-plist b/science/dalton/pkg-plist
new file mode 100644
index 000000000000..75ffe0e1f7c0
--- /dev/null
+++ b/science/dalton/pkg-plist
@@ -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
+%%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/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