science/psi4: Update 1.7 → 1.8

Reported by:	portscout

5 files changed, 48 insertions, 26 deletions

diff --git a/science/psi4/Makefile b/science/psi4/Makefile
index 622a66b64629..2c97c7c7a8f0 100644
--- a/science/psi4/Makefile
+++ b/science/psi4/Makefile
@@ -1,7 +1,6 @@
 PORTNAME=	psi4
 DISTVERSIONPREFIX=	v
-DISTVERSION=	1.7
-PORTREVISION=	1
+DISTVERSION=	1.8
 CATEGORIES=	science # quantum-chemistry
 EXTRACT_ONLY=	${DISTNAME}${EXTRACT_SUFX}
 
@@ -96,4 +95,6 @@ do-test: # tests are generally broken, but virtually all individual tests pass s
 	#	done \
 	#)
 
+# QCEngine fails while running some psi4 tests: https://github.com/MolSSI/QCEngine/issues/404
+
 .include <bsd.port.mk>
diff --git a/science/psi4/distinfo b/science/psi4/distinfo
index f97e6ca512db..0e8ccb414997 100644
--- a/science/psi4/distinfo
+++ b/science/psi4/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1670538130
-SHA256 (psi4-psi4-v1.7_GH0.tar.gz) = 85a2772a148d57423a909fd91f3f9b068ae393b161510e78e7a824fbe3997366
-SIZE (psi4-psi4-v1.7_GH0.tar.gz) = 44858533
+TIMESTAMP = 1684424227
+SHA256 (psi4-psi4-v1.8_GH0.tar.gz) = 0e7a9ff4a93b2f405c4f82817fbbb6e55f3451cd16faa00ac2f773c50e4108cc
+SIZE (psi4-psi4-v1.8_GH0.tar.gz) = 45064462
diff --git a/science/psi4/files/patch-CMakeLists.txt b/science/psi4/files/patch-CMakeLists.txt
index 5d1335785a98..cfad0b57d984 100644
--- a/science/psi4/files/patch-CMakeLists.txt
+++ b/science/psi4/files/patch-CMakeLists.txt
@@ -1,26 +1,18 @@
---- CMakeLists.txt.orig	2022-11-22 21:26:37 UTC
+--- CMakeLists.txt.orig	2023-05-11 09:54:27 UTC
 +++ CMakeLists.txt
-@@ -187,10 +190,14 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}"
+@@ -206,7 +206,7 @@ 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
-+
-+
- if(DEFINED ENV{LGTM_SRC})
--    find_package(Python 3.8 EXACT COMPONENTS Interpreter Development REQUIRED)
-+    #find_package(Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development REQUIRED)
-+    find_package(Python $ENV{FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development REQUIRED)
- else()
--    find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED)
-+    #find_package(Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development NumPy REQUIRED)
-+    find_package(Python $ENV{FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development NumPy REQUIRED)
- endif()
+-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})")
  
-@@ -302,9 +309,10 @@ ExternalProject_Add(psi4-core
-               -DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
+ set(STAGED_INSTALL_PREFIX ${CMAKE_BINARY_DIR}/stage)
+@@ -319,9 +319,10 @@ ExternalProject_Add(psi4-core
                -DCMAKE_EXPORT_COMPILE_COMMANDS=ON
                -DENABLE_CYTHONIZE=${ENABLE_CYTHONIZE}
+               -Dpsi4_SHGSHELL_ORDERING=${psi4_SHGSHELL_ORDERING}
 +              -DFREEBSD_PYTHON_VER=${FREEBSD_PYTHON_VER}
     CMAKE_CACHE_ARGS -DCMAKE_PREFIX_PATH:PATH=${CMAKE_PREFIX_PATH}
 -   USES_TERMINAL_BUILD 1
diff --git a/science/psi4/files/patch-psi4_CMakeLists.txt b/science/psi4/files/patch-psi4_CMakeLists.txt
index d4a1426b9c26..6cb1e40dcf25 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	2022-12-06 22:09:19 UTC
+--- psi4/CMakeLists.txt.orig	2023-05-11 09:54:27 UTC
 +++ psi4/CMakeLists.txt
-@@ -207,7 +207,7 @@ else()
+@@ -204,7 +204,7 @@ else()
      message(STATUS "Disabled BrianQC")
  endif()
  
--find_package(Libxc 6.0.0 CONFIG COMPONENTS C)
-+find_package(Libxc REQUIRED CONFIG COMPONENTS C)
+-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()
diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist
index 71561858aa5b..f2d903b28c3c 100644
--- a/science/psi4/pkg-plist
+++ b/science/psi4/pkg-plist
@@ -288,7 +288,6 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/header.py
 %%PYTHON_SITELIBDIR%%/psi4/metadata.py
 %%PYTHON_SITELIBDIR%%/psi4/pytest.ini
-%%PYTHON_SITELIBDIR%%/psi4/tests/adcc_reference_data.json
 %%PYTHON_SITELIBDIR%%/psi4/tests/addons.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/aediis-1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/aediis-1/test_input.py
@@ -584,6 +583,8 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/dct10/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dct11/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dct11/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dct12/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dct12/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dct2/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dct2/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dct3/input.dat
@@ -801,6 +802,8 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-2/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-2/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-3/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-3/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/docs-bases/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/docs-bases/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/docs-dft/input.dat
@@ -847,6 +850,8 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/fd-freq-gradient/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/fd-gradient/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/fd-gradient/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/fisapt-siao1/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/fisapt-siao1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/fnocc1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/fnocc1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/fnocc2/input.dat
@@ -916,6 +921,10 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/gpu_dfcc/gpudfcc1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/gpu_dfcc/gpudfcc2/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/gpu_dfcc/gpudfcc2/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-charged/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-charged/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-siao1/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-siao1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/isapt1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/isapt1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/isapt2/input.dat
@@ -936,7 +945,6 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-1-tamps/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-1-throws/input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-1-throws/test_input.py
-%%PYTHON_SITELIBDIR%%/psi4/tests/large-atoms/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/lccd-grad1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/lccd-grad1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/lccd-grad2/input.dat
@@ -991,6 +999,8 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/mints12/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/mints15/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/mints15/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/mints2-bse/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/mints2-bse/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/mints2/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/mints2/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/mints3/Lx-6-311Gss.dat
@@ -1169,6 +1179,8 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt14/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt15/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt15/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/opt16/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/opt16/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt2-fd/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt2-fd/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt2/input.dat
@@ -1491,6 +1503,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/tdscf_reference_data.json
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_aaa_profiling.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_adcc.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/test_adcc/adcc_reference_data.json
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_addons.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_addons_qcschema.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_ccresponse.py
@@ -1524,6 +1537,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_geometric.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_gradients.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_jkmemory.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/test_large_atoms.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_matrix.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_mcmurchie_davidson.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_mdi.py
@@ -1577,6 +1591,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_vector.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_vibanalysis.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_weird_basis.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/test_wfn.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_zeta.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/tu1-h2o-energy/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/tu1-h2o-energy/test_input.py
@@ -5067,6 +5082,8 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/dct10/test.in
 %%DATADIR%%/samples/dct11/input.dat
 %%DATADIR%%/samples/dct11/test.in
+%%DATADIR%%/samples/dct12/input.dat
+%%DATADIR%%/samples/dct12/test.in
 %%DATADIR%%/samples/dct2/input.dat
 %%DATADIR%%/samples/dct2/test.in
 %%DATADIR%%/samples/dct3/input.dat
@@ -5275,6 +5292,8 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/dlpnomp2-1/test.in
 %%DATADIR%%/samples/dlpnomp2-2/input.dat
 %%DATADIR%%/samples/dlpnomp2-2/test.in
+%%DATADIR%%/samples/dlpnomp2-3/input.dat
+%%DATADIR%%/samples/dlpnomp2-3/test.in
 %%DATADIR%%/samples/erd/mp2-module/input.dat
 %%DATADIR%%/samples/erd/mp2-module/test.in
 %%DATADIR%%/samples/erd/scf5/input.dat
@@ -5313,6 +5332,8 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/fd-freq-gradient/test.in
 %%DATADIR%%/samples/fd-gradient/input.dat
 %%DATADIR%%/samples/fd-gradient/test.in
+%%DATADIR%%/samples/fisapt-siao1/input.dat
+%%DATADIR%%/samples/fisapt-siao1/test.in
 %%DATADIR%%/samples/fnocc1/input.dat
 %%DATADIR%%/samples/fnocc1/test.in
 %%DATADIR%%/samples/fnocc2/input.dat
@@ -5383,6 +5404,10 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/gpu_dfcc/gpudfcc1/test.in
 %%DATADIR%%/samples/gpu_dfcc/gpudfcc2/input.dat
 %%DATADIR%%/samples/gpu_dfcc/gpudfcc2/test.in
+%%DATADIR%%/samples/isapt-charged/input.dat
+%%DATADIR%%/samples/isapt-charged/test.in
+%%DATADIR%%/samples/isapt-siao1/input.dat
+%%DATADIR%%/samples/isapt-siao1/test.in
 %%DATADIR%%/samples/isapt1/input.dat
 %%DATADIR%%/samples/isapt1/test.in
 %%DATADIR%%/samples/isapt2/input.dat
@@ -5457,6 +5482,8 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/mints12/test.in
 %%DATADIR%%/samples/mints15/input.dat
 %%DATADIR%%/samples/mints15/test.in
+%%DATADIR%%/samples/mints2-bse/input.dat
+%%DATADIR%%/samples/mints2-bse/test.in
 %%DATADIR%%/samples/mints2/input.dat
 %%DATADIR%%/samples/mints2/test.in
 %%DATADIR%%/samples/mints3/input.dat
@@ -5611,6 +5638,8 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/opt14/test.in
 %%DATADIR%%/samples/opt15/input.dat
 %%DATADIR%%/samples/opt15/test.in
+%%DATADIR%%/samples/opt16/input.dat
+%%DATADIR%%/samples/opt16/test.in
 %%DATADIR%%/samples/opt2-fd/input.dat
 %%DATADIR%%/samples/opt2-fd/test.in
 %%DATADIR%%/samples/opt2/input.dat