From bd586eb58bf7314f1316ab91e96418765982c4e5 Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Fri, 8 Dec 2023 09:43:54 -0800 Subject: [PATCH] =?UTF-8?q?science/psi4:=20update=201.8.2=20=E2=86=92=201.?= =?UTF-8?q?9?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Reported by: portscout --- science/psi4/Makefile | 6 ++- science/psi4/distinfo | 6 +-- science/psi4/files/patch-CMakeLists.txt | 14 ++++-- ...tch-external_upstream_libxc_CMakeLists.txt | 8 ++-- science/psi4/files/patch-psi4_CMakeLists.txt | 16 +++---- science/psi4/pkg-plist | 47 ++++++++++++++++--- 6 files changed, 69 insertions(+), 28 deletions(-) diff --git a/science/psi4/Makefile b/science/psi4/Makefile index 9864fc596d5f2..4888bcdb87ecf 100644 --- a/science/psi4/Makefile +++ b/science/psi4/Makefile @@ -1,6 +1,6 @@ PORTNAME= psi4 DISTVERSIONPREFIX= v -DISTVERSION= 1.8.2 +DISTVERSION= 1.9 CATEGORIES= science # quantum-chemistry EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX} @@ -73,7 +73,9 @@ do-install: # project fails to install itself into a stage directory due to a co # psi4 sometimes fails to print its version: https://github.com/psi4/psi4/issues/2831 -do-test: # 2 tests fail, see https://github.com/psi4/psi4/issues/3014 +do-test: + # 2 tests fail, see https://github.com/psi4/psi4/issues/3014 + # 1.9: many tests fail: https://github.com/psi4/psi4/issues/3099 @cd ${TEST_WRKSRC} && ${SETENV} ${TEST_ENV} pytest # tests can run without this target too, but this way tests output is more concise and it looks more appealing .include diff --git a/science/psi4/distinfo b/science/psi4/distinfo index 3678fda950438..a698d15270fd2 100644 --- a/science/psi4/distinfo +++ b/science/psi4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1696583795 -SHA256 (psi4-psi4-v1.8.2_GH0.tar.gz) = 0b356f29e6eefa6496e5ad58e09b7d090f12971e2ccb3d824e787713f1dd4a82 -SIZE (psi4-psi4-v1.8.2_GH0.tar.gz) = 45159237 +TIMESTAMP = 1702021078 +SHA256 (psi4-psi4-v1.9_GH0.tar.gz) = 01429e9f93da3871183204a0406a1c9887329ece10d091857b5bdfbd1013dc8f +SIZE (psi4-psi4-v1.9_GH0.tar.gz) = 45813084 diff --git a/science/psi4/files/patch-CMakeLists.txt b/science/psi4/files/patch-CMakeLists.txt index cfad0b57d984e..6033f748b5f5e 100644 --- a/science/psi4/files/patch-CMakeLists.txt +++ b/science/psi4/files/patch-CMakeLists.txt @@ -1,20 +1,24 @@ ---- CMakeLists.txt.orig 2023-05-11 09:54:27 UTC +--- CMakeLists.txt.orig 2023-12-06 06:01:19 UTC +++ CMakeLists.txt -@@ -206,7 +206,7 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}" +@@ -211,7 +211,7 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}" # * library: not at all - set(Python_ADDITIONAL_VERSIONS 3.11 3.10 3.9 3.8) # adjust with CMake minimum FindPythonInterp + set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8) # adjust with CMake minimum FindPythonInterp -find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED) +find_package(Python $ENV{FREEBSD_PYTHON_VER} COMPONENTS Interpreter Development NumPy REQUIRED) message(STATUS "${Cyan}Found Python ${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}${ColourReset}: ${Python_EXECUTABLE} (found version ${Python_VERSION})") set(STAGED_INSTALL_PREFIX ${CMAKE_BINARY_DIR}/stage) -@@ -319,9 +319,10 @@ ExternalProject_Add(psi4-core +@@ -325,13 +325,14 @@ ExternalProject_Add(psi4-core -DCMAKE_EXPORT_COMPILE_COMMANDS=ON -DENABLE_CYTHONIZE=${ENABLE_CYTHONIZE} -Dpsi4_SHGSHELL_ORDERING=${psi4_SHGSHELL_ORDERING} -+ -DFREEBSD_PYTHON_VER=${FREEBSD_PYTHON_VER} ++ -DFREEBSD_PYTHON_VER=${FREEBSD_PYTHON_VER} CMAKE_CACHE_ARGS -DCMAKE_PREFIX_PATH:PATH=${CMAKE_PREFIX_PATH} + -DCMAKE_C_COMPILER_ARG1:STRING=${CMAKE_C_COMPILER_ARG1} + -DCMAKE_CXX_COMPILER_ARG1:STRING=${CMAKE_CXX_COMPILER_ARG1} + -DCMAKE_Fortran_COMPILER_ARG1:STRING=${CMAKE_Fortran_COMPILER_ARG1} + # CMAKE__COMPILER_ARG1 vars pass args thru when CMAKE__COMPILER set as "compiler --vital-args" - USES_TERMINAL_BUILD 1 - BUILD_ALWAYS 1) + #USES_TERMINAL_BUILD 1 diff --git a/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt b/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt index 4a0dacbb3f5d2..9814391a3e23f 100644 --- a/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt +++ b/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt @@ -1,8 +1,8 @@ ---- external/upstream/libxc/CMakeLists.txt.orig 2022-12-08 22:28:13 UTC +--- external/upstream/libxc/CMakeLists.txt.orig 2023-12-06 06:01:19 UTC +++ external/upstream/libxc/CMakeLists.txt @@ -1,4 +1,4 @@ -find_package(Libxc 6.0.0 CONFIG QUIET COMPONENTS C) +find_package(Libxc REQUIRED CONFIG QUIET COMPONENTS C) - if(NOT ${Libxc_FOUND}) - # LibxcConfig.cmake encodes searching only within major version, so need two calls to allow v5 or v6 - find_package(Libxc 5.1.2 CONFIG QUIET COMPONENTS C) + + if(${Libxc_FOUND}) + get_property(_loc TARGET Libxc::xc PROPERTY LOCATION) diff --git a/science/psi4/files/patch-psi4_CMakeLists.txt b/science/psi4/files/patch-psi4_CMakeLists.txt index 6cb1e40dcf256..e4c21180f9f9d 100644 --- a/science/psi4/files/patch-psi4_CMakeLists.txt +++ b/science/psi4/files/patch-psi4_CMakeLists.txt @@ -1,11 +1,11 @@ ---- psi4/CMakeLists.txt.orig 2023-05-11 09:54:27 UTC +--- psi4/CMakeLists.txt.orig 2023-12-06 06:01:19 UTC +++ psi4/CMakeLists.txt -@@ -204,7 +204,7 @@ else() - message(STATUS "Disabled BrianQC") +@@ -223,7 +223,7 @@ else() + message(STATUS "Disabled BrianQC ${BrianQC_DIR}") endif() --find_package(Libxc 6.0.0 CONFIG QUIET COMPONENTS C) -+find_package(Libxc REQUIRED CONFIG QUIET COMPONENTS C) - if(NOT ${Libxc_FOUND}) - find_package(Libxc 5.1.2 CONFIG REQUIRED COMPONENTS C) - endif() +-find_package(Libxc 6.0.0 CONFIG REQUIRED COMPONENTS C) ++find_package(Libxc REQUIRED CONFIG REQUIRED COMPONENTS C) + get_property(_loc TARGET Libxc::xc PROPERTY LOCATION) + list(APPEND _addons ${_loc}) + message(STATUS "${Cyan}Using Libxc${ColourReset}: ${_loc} (version ${Libxc_VERSION})") diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist index 9d72f9576606c..7fa115b018895 100644 --- a/science/psi4/pkg-plist +++ b/science/psi4/pkg-plist @@ -15,6 +15,7 @@ include/psi4/libdpd/dpdmospace.h include/psi4/libfilesystem/path.h include/psi4/libfock/PK_workers.h include/psi4/libfock/PKmanagers.h +include/psi4/libfock/SplitJK.h include/psi4/libfock/apps.h include/psi4/libfock/cubature.h include/psi4/libfock/dft_integrators.h @@ -150,7 +151,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/core%%PYTHON_EXT_SUFFIX%%.so %%PYTHON_SITELIBDIR%%/psi4/driver/__init__.py %%PYTHON_SITELIBDIR%%/psi4/driver/aliases.py -%%PYTHON_SITELIBDIR%%/psi4/driver/dependency_check.py +%%PYTHON_SITELIBDIR%%/psi4/driver/constants.py %%PYTHON_SITELIBDIR%%/psi4/driver/diatomic.py %%PYTHON_SITELIBDIR%%/psi4/driver/driver.py %%PYTHON_SITELIBDIR%%/psi4/driver/driver_cbs.py @@ -236,6 +237,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/basislistother.py %%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/bfs.py %%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/cfour.py +%%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/constants.py %%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/dbproc.py %%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/dbwrap.py %%PYTHON_SITELIBDIR%%/psi4/driver/qcdb/exceptions.py @@ -655,6 +657,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-3/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-4/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-4/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-5/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-5/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-ecp/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-ecp/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dfmp2-fc/input.dat @@ -731,8 +735,10 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/dft-custom/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dft-dens-cut/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dft-dens-cut/test_input.py -%%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq-analytic/input.dat -%%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq-analytic/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq-analytic1/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq-analytic1/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq-analytic2/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq-analytic2/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dft-freq/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dft-ghost/input.dat @@ -796,6 +802,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/dftd3/version/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dftd4/energy/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dftd4/energy/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dftd4/r2scan/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dftd4/r2scan/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dkh/molpro-2order/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dkh/molpro-2order/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-1/input.dat @@ -818,6 +826,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/extern2/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/extern3/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/extern3/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/extern4/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/extern4/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/f12_libint1.json %%PYTHON_SITELIBDIR%%/psi4/tests/fci-coverage/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/fci-coverage/test_input.py @@ -901,6 +911,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/fsapt2/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/fsaptd-terms/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/fsaptd-terms/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/gcp/b973c/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/gcp/b973c/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/gcp/dft-custom-hybrid/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/gcp/dft-custom-hybrid/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/gcp/hf3c-gradient/input.dat @@ -911,6 +923,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/gcp/hf3c/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/gcp/pbeh3c/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/gcp/pbeh3c/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/gcp/r2scan3c/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/gcp/r2scan3c/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/gdma/gdma1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/gdma/gdma1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/ghosts/input.dat @@ -1508,11 +1522,12 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/test_addons_qcschema.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_ccresponse.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_composite.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_compositejk.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_comprehensive_jk_screening.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_cppe.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_ddx.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_dertype.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_detci_opdm.py -%%PYTHON_SITELIBDIR%%/psi4/tests/test_dfjcosk.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_dfjk.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_dft_benchmarks.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_dft_blocking.py @@ -1562,6 +1577,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/test_openfermion.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_option.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_optking.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_orbitalspace.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin1.ref @@ -1766,6 +1782,7 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/aug-cc-pcvtz.gbs %%DATADIR%%/basis/aug-cc-pv5z-dk.gbs %%DATADIR%%/basis/aug-cc-pv5z-jkfit.gbs +%%DATADIR%%/basis/aug-cc-pv5z-optri.gbs %%DATADIR%%/basis/aug-cc-pv5z-ri.gbs %%DATADIR%%/basis/aug-cc-pv5z.gbs %%DATADIR%%/basis/aug-cc-pv6z-ri.gbs @@ -1787,6 +1804,7 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/aug-cc-pvdz-dk.gbs %%DATADIR%%/basis/aug-cc-pvdz-dual.gbs %%DATADIR%%/basis/aug-cc-pvdz-jkfit.gbs +%%DATADIR%%/basis/aug-cc-pvdz-optri.gbs %%DATADIR%%/basis/aug-cc-pvdz-ri.gbs %%DATADIR%%/basis/aug-cc-pvdz.gbs %%DATADIR%%/basis/aug-cc-pvdzp-jkfit.gbs @@ -1795,11 +1813,13 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/aug-cc-pvqz-dk.gbs %%DATADIR%%/basis/aug-cc-pvqz-dual.gbs %%DATADIR%%/basis/aug-cc-pvqz-jkfit.gbs +%%DATADIR%%/basis/aug-cc-pvqz-optri.gbs %%DATADIR%%/basis/aug-cc-pvqz-ri.gbs %%DATADIR%%/basis/aug-cc-pvqz.gbs %%DATADIR%%/basis/aug-cc-pvtz-dk.gbs %%DATADIR%%/basis/aug-cc-pvtz-dual.gbs %%DATADIR%%/basis/aug-cc-pvtz-jkfit.gbs +%%DATADIR%%/basis/aug-cc-pvtz-optri.gbs %%DATADIR%%/basis/aug-cc-pvtz-ri.gbs %%DATADIR%%/basis/aug-cc-pvtz.gbs %%DATADIR%%/basis/aug-cc-pwcv5z-dk.gbs @@ -1841,15 +1861,19 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/cc-pcv_qpd_z.gbs %%DATADIR%%/basis/cc-pcv_tpd_z.gbs %%DATADIR%%/basis/cc-pcvdz-dk.gbs +%%DATADIR%%/basis/cc-pcvdz-f12-optri.gbs %%DATADIR%%/basis/cc-pcvdz-f12.gbs %%DATADIR%%/basis/cc-pcvdz.gbs %%DATADIR%%/basis/cc-pcvqz-dk.gbs +%%DATADIR%%/basis/cc-pcvqz-f12-optri.gbs %%DATADIR%%/basis/cc-pcvqz-f12.gbs %%DATADIR%%/basis/cc-pcvqz.gbs %%DATADIR%%/basis/cc-pcvtz-dk.gbs +%%DATADIR%%/basis/cc-pcvtz-f12-optri.gbs %%DATADIR%%/basis/cc-pcvtz-f12.gbs %%DATADIR%%/basis/cc-pcvtz.gbs %%DATADIR%%/basis/cc-pv5z-dk.gbs +%%DATADIR%%/basis/cc-pv5z-f12.gbs %%DATADIR%%/basis/cc-pv5z-jkfit.gbs %%DATADIR%%/basis/cc-pv5z-ri.gbs %%DATADIR%%/basis/cc-pv5z.gbs @@ -1878,12 +1902,14 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/cc-pvdz.gbs %%DATADIR%%/basis/cc-pvqz-dk.gbs %%DATADIR%%/basis/cc-pvqz-dual.gbs +%%DATADIR%%/basis/cc-pvqz-f12-optri.gbs %%DATADIR%%/basis/cc-pvqz-f12.gbs %%DATADIR%%/basis/cc-pvqz-jkfit.gbs %%DATADIR%%/basis/cc-pvqz-ri.gbs %%DATADIR%%/basis/cc-pvqz.gbs %%DATADIR%%/basis/cc-pvtz-dk.gbs %%DATADIR%%/basis/cc-pvtz-dual.gbs +%%DATADIR%%/basis/cc-pvtz-f12-optri.gbs %%DATADIR%%/basis/cc-pvtz-f12.gbs %%DATADIR%%/basis/cc-pvtz-jkfit.gbs %%DATADIR%%/basis/cc-pvtz-minao.gbs @@ -1924,6 +1950,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/d-aug-cc-pwcvqz.gbs %%DATADIR%%/basis/d-aug-cc-pwcvtz.gbs %%DATADIR%%/basis/def2-msvp.gbs +%%DATADIR%%/basis/def2-mtzvp.gbs +%%DATADIR%%/basis/def2-mtzvpp.gbs %%DATADIR%%/basis/def2-qzvp-ri.gbs %%DATADIR%%/basis/def2-qzvp.gbs %%DATADIR%%/basis/def2-qzvpd.gbs @@ -2360,6 +2388,7 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/basis/sap_helfem_small.gbs %%DATADIR%%/basis/sto-3g.gbs %%DATADIR%%/basis/sto-6g.gbs +%%DATADIR%%/basis/vdzp.gbs %%DATADIR%%/databases/A24.py %%DATADIR%%/databases/A24alt.py %%DATADIR%%/databases/ACENES.py @@ -5158,6 +5187,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/dfmp2-3/test.in %%DATADIR%%/samples/dfmp2-4/input.dat %%DATADIR%%/samples/dfmp2-4/test.in +%%DATADIR%%/samples/dfmp2-5/input.dat +%%DATADIR%%/samples/dfmp2-5/test.in %%DATADIR%%/samples/dfmp2-ecp/input.dat %%DATADIR%%/samples/dfmp2-ecp/test.in %%DATADIR%%/samples/dfmp2-fc/input.dat @@ -5234,8 +5265,10 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/dft-custom/test.in %%DATADIR%%/samples/dft-dens-cut/input.dat %%DATADIR%%/samples/dft-dens-cut/test.in -%%DATADIR%%/samples/dft-freq-analytic/input.dat -%%DATADIR%%/samples/dft-freq-analytic/test.in +%%DATADIR%%/samples/dft-freq-analytic1/input.dat +%%DATADIR%%/samples/dft-freq-analytic1/test.in +%%DATADIR%%/samples/dft-freq-analytic2/input.dat +%%DATADIR%%/samples/dft-freq-analytic2/test.in %%DATADIR%%/samples/dft-freq/input.dat %%DATADIR%%/samples/dft-freq/test.in %%DATADIR%%/samples/dft-ghost/input.dat @@ -5310,6 +5343,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/extern2/test.in %%DATADIR%%/samples/extern3/input.dat %%DATADIR%%/samples/extern3/test.in +%%DATADIR%%/samples/extern4/input.dat +%%DATADIR%%/samples/extern4/test.in %%DATADIR%%/samples/fci-coverage/input.dat %%DATADIR%%/samples/fci-coverage/test.in %%DATADIR%%/samples/fci-dipole/input.dat