science/psi4: update 1.8.2 → 1.9

Reported by: portscout
freebsd · Dec 8, 2023 · bd586eb · bd586eb
1 parent 661bbe4
commit bd586eb
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Showing 6 changed files with 69 additions and 28 deletions.
diff --git 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 <bsd.port.mk>
diff --git 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
@@ -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_<lang>_COMPILER_ARG1 vars pass args thru when CMAKE_<lang>_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
@@ -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
@@ -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
@@ -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