science/psi4: Update 1.6.1-20221122 -> 1.7

6 files changed, 91 insertions, 38 deletions

diff --git a/science/psi4/Makefile b/science/psi4/Makefile
index bcfb8f935ffd..20867840049c 100644
--- a/science/psi4/Makefile
+++ b/science/psi4/Makefile
@@ -1,12 +1,9 @@
 PORTNAME=	psi4
-DISTVERSION=	1.6.1-20221122
-PORTREVISION=	1
+DISTVERSIONPREFIX=	v
+DISTVERSION=	1.7
 CATEGORIES=	science # quantum-chemistry
 EXTRACT_ONLY=	${DISTNAME}${EXTRACT_SUFX}
 
-PATCH_SITES=	https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/
-PATCHFILES=	f8f1cd0ca7cd13fa25864f9a20666e43d160dbe6.patch:-p1 # include <cerrno> where required for the sake of FreeBSD, see https://github.com/psi4/psi4/pull/2811
-
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Open-source suite of ab initio quantum chemistry programs
 WWW=		https://psicode.org/
@@ -15,6 +12,7 @@ LICENSE=	LGPL3
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}gau2grid>0:math/py-gau2grid@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}optking>0:science/py-optking@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}qcengine>0:science/py-qcengine@${PY_FLAVOR}
 BUILD_DEPENDS=	boost-libs>0:devel/boost-libs \
@@ -28,9 +26,7 @@ RUN_DEPENDS=	${PY_DEPENDS} \
 TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
 
 USES=		blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python:3.8+
-
 USE_GITHUB=	yes
-GH_TAGNAME=	0889d6d34
 
 CMAKE_ARGS=	-DLibxc_DIR=${LOCALBASE} \
 		-DFREEBSD_PYTHON_VER=${PYTHON_VER} \
@@ -47,13 +43,14 @@ TEST_ENV=	${MAKE_ENV} \
 
 BINARY_ALIAS=	python=${PYTHON_CMD} # only for tests
 
+OPTIONS_DEFINE=	NATIVE
+
+NATIVE_CMAKE_BOOL=	ENABLE_XHOST
+
 post-patch:
 	# correct the default data dir
 	@${REINPLACE_CMD} \
-		-E 's|os.path.sep.join\(\[os.path.abspath\(os.path.dirname\(__file__\)\), "share", "psi4"\]\)|"${DATADIR}"|' \
-		${WRKSRC}/psi4/run_psi4.py
-	@${REINPLACE_CMD} \
-		-E 's|from pathlib import Path|&; os.environ["PSIDATADIR"] = "${DATADIR}"|' \
+		-E 's|%%DATADIR%%|${DATADIR}|' \
 		${WRKSRC}/psi4/run_psi4.py
 
 do-install: # project fails to install itself into a stage directory due to a convoluted cmake code structure (DESTDIR isn't handled correctly)
@@ -73,16 +70,29 @@ do-install: # project fails to install itself into a stage directory due to a co
 	@${REINPLACE_CMD} -i '' -e "s|__version_long = 'undefined+11'|__version_long = '${DISTVERSION}'|" \
 		${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
 
-do-test:
+	# psi4 sometimes fails to print its version: https://github.com/psi4/psi4/issues/2831
+
+do-test: # tests are generally broken, but virtually all individual tests pass separately
 	# based on https://psicode.org/psi4manual/master/build_planning.html#faq-minutetests
-	#@cd ${WRKSRC}/tests/cc36 && ${SETENV} ${TEST_ENV} pytest # pytest-based tests fail, see https://github.com/psi4/psi4/issues/2802
-
-	# run samples as tests, this also fails down the line: https://github.com/psi4/psi4/issues/2803
-	@cd ${WRKSRC} && ( \
-		for f in $$(${FIND} samples/cc24 -name test.in | ${XARGS} dirname); do \
-			echo "===> runing test in $$f"; \
-			(cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 test.in) \
-		done \
-	)
+	#@cd ${WRKSRC}/tests && ${SETENV} ${TEST_ENV} pytest # pytest-based tests fail, see https://github.com/psi4/psi4/issues/2802 https://github.com/psi4/psi4/issues/2830
+
+	# samples as tests, this also fails down the line: https://github.com/psi4/psi4/issues/2803
+	#@cd ${WRKSRC} && ( \
+	#	for f in $$(${FIND} samples/cc24 -name test.in | ${XARGS} dirname); do \
+	#		echo "===> runing test in $$f"; \
+	#		(cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 test.in) \
+	#	done \
+	#)
+
+	# api tests
+	@cd ${WRKSRC}/tests/pytests && ${SETENV} ${TEST_ENV} pytest
+
+	# cli tests
+	#@cd ${WRKSRC}/tests && ( \
+	#	for f in $$(${FIND} . -name input.dat | ${XARGS} dirname); do \
+	#		echo "===> runing input.dat $$f"; \
+	#		(cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 input.dat) \
+	#	done \
+	#)
 
 .include <bsd.port.mk>
diff --git a/science/psi4/distinfo b/science/psi4/distinfo
index f1fb8da39feb..f97e6ca512db 100644
--- a/science/psi4/distinfo
+++ b/science/psi4/distinfo
@@ -1,5 +1,3 @@
-TIMESTAMP = 1670410303
-SHA256 (psi4-psi4-1.6.1-20221122-0889d6d34_GH0.tar.gz) = 2ae56a29a2e6a9677ae6bcf0f302a22086427effee072c8fa58d0f12ee55cdef
-SIZE (psi4-psi4-1.6.1-20221122-0889d6d34_GH0.tar.gz) = 44809685
-SHA256 (f8f1cd0ca7cd13fa25864f9a20666e43d160dbe6.patch) = 86049226ae985cc526010bf175fd69758ccbcecd02b853ef284b5957e1923d0a
-SIZE (f8f1cd0ca7cd13fa25864f9a20666e43d160dbe6.patch) = 1538
+TIMESTAMP = 1670538130
+SHA256 (psi4-psi4-v1.7_GH0.tar.gz) = 85a2772a148d57423a909fd91f3f9b068ae393b161510e78e7a824fbe3997366
+SIZE (psi4-psi4-v1.7_GH0.tar.gz) = 44858533
diff --git a/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt b/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt
index 937a01c59226..4a0dacbb3f5d 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	2022-11-24 03:25:13 UTC
+--- external/upstream/libxc/CMakeLists.txt.orig	2022-12-08 22:28:13 UTC
 +++ external/upstream/libxc/CMakeLists.txt
 @@ -1,4 +1,4 @@
--find_package(Libxc 5.1.2 CONFIG QUIET COMPONENTS C)
-+find_package(Libxc CONFIG REQUIRED COMPONENTS C)
- 
- if(${Libxc_FOUND})
-     get_property(_loc TARGET Libxc::xc PROPERTY LOCATION)
+-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)
diff --git a/science/psi4/files/patch-psi4_CMakeLists.txt b/science/psi4/files/patch-psi4_CMakeLists.txt
index da9639648d3f..d4a1426b9c26 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	2022-11-24 05:29:32 UTC
+--- psi4/CMakeLists.txt.orig	2022-12-06 22:09:19 UTC
 +++ psi4/CMakeLists.txt
 @@ -207,7 +207,7 @@ else()
      message(STATUS "Disabled BrianQC")
  endif()
  
--find_package(Libxc 5.1.2 CONFIG REQUIRED COMPONENTS C)
-+find_package(Libxc 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})")
+-find_package(Libxc 6.0.0 CONFIG COMPONENTS C)
++find_package(Libxc REQUIRED CONFIG COMPONENTS C)
+ if(NOT ${Libxc_FOUND})
+     find_package(Libxc 5.1.2 CONFIG REQUIRED COMPONENTS C)
+ endif()
diff --git a/science/psi4/files/patch-psi4_run__psi4.py b/science/psi4/files/patch-psi4_run__psi4.py
new file mode 100644
index 000000000000..9463b901eb08
--- /dev/null
+++ b/science/psi4/files/patch-psi4_run__psi4.py
@@ -0,0 +1,20 @@
+--- psi4/run_psi4.py.orig	2022-12-06 22:09:19 UTC
++++ psi4/run_psi4.py
+@@ -37,6 +37,8 @@ import sys
+ import warnings
+ from pathlib import Path
+ 
++os.environ["PSIDATADIR"] = "%%DATADIR%%"
++
+ # yapf: disable
+ parser = argparse.ArgumentParser(description="Psi4: Open-Source Quantum Chemistry", formatter_class=argparse.RawTextHelpFormatter)
+ parser.add_argument("-i", "--input", default="input.dat",
+@@ -126,7 +128,7 @@ if args["inplace"]:
+ 
+     lib_dir = os.path.dirname(os.path.dirname(os.path.abspath(__file__)))
+     if ("PSIDATADIR" not in os.environ.keys()) and (not args["psidatadir"]):
+-        data_dir = os.path.sep.join([os.path.abspath(os.path.dirname(__file__)), "share", "psi4"])
++        data_dir = "%%DATADIR%%"
+         os.environ["PSIDATADIR"] = data_dir
+ 
+ elif "CMAKE_INSTALL_LIBDIR" in lib_dir:
diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist
index 35658fe0a23e..71561858aa5b 100644
--- a/science/psi4/pkg-plist
+++ b/science/psi4/pkg-plist
@@ -67,6 +67,7 @@ include/psi4/libmints/multipolepotential.h
 include/psi4/libmints/multipoles.h
 include/psi4/libmints/multipolesymmetry.h
 include/psi4/libmints/nabla.h
+include/psi4/libmints/numinthelper.h
 include/psi4/libmints/oeprop.h
 include/psi4/libmints/onebody.h
 include/psi4/libmints/orbitalspace.h
@@ -223,6 +224,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/scf_proc/scf_iterator.py
 %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/scf_proc/subclass_methods.py
 %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/solvent/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/solvent/ddx.py
 %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/solvent/efp.py
 %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/solvent/pol_embed.py
 %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/wrappers_cfour.py
@@ -622,16 +624,24 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccdl1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-grad1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-grad1/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-grad2/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-grad2/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-t-grad1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-t-grad1/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-t-grad2/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd-t-grad2/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsd1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdat1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdat1/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdat2/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdat2/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdl1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdl1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdt1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdt1/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdt2/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dfccsdt2/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfep2-1/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfep2-1/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/dfep2-2/input.dat
@@ -1157,6 +1167,8 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt13/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt14/input.dat
 %%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/opt2-fd/input.dat
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt2-fd/test_input.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/opt2/input.dat
@@ -1484,6 +1496,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_ccresponse.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_composite.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
@@ -1534,6 +1547,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_np_views.py
 %%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_psi4.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin1.ref
@@ -1546,6 +1560,7 @@ include/psi4/times.h
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin8.ref
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_pyside_cubegen.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_qcel_molparse_to_string.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/test_qcfractal.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_qcng_dftd3_mp2d.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_qcschema.py
 %%PYTHON_SITELIBDIR%%/psi4/tests/test_qcvars.py
@@ -5092,16 +5107,24 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/dfccdl1/test.in
 %%DATADIR%%/samples/dfccsd-grad1/input.dat
 %%DATADIR%%/samples/dfccsd-grad1/test.in
+%%DATADIR%%/samples/dfccsd-grad2/input.dat
+%%DATADIR%%/samples/dfccsd-grad2/test.in
 %%DATADIR%%/samples/dfccsd-t-grad1/input.dat
 %%DATADIR%%/samples/dfccsd-t-grad1/test.in
+%%DATADIR%%/samples/dfccsd-t-grad2/input.dat
+%%DATADIR%%/samples/dfccsd-t-grad2/test.in
 %%DATADIR%%/samples/dfccsd1/input.dat
 %%DATADIR%%/samples/dfccsd1/test.in
 %%DATADIR%%/samples/dfccsdat1/input.dat
 %%DATADIR%%/samples/dfccsdat1/test.in
+%%DATADIR%%/samples/dfccsdat2/input.dat
+%%DATADIR%%/samples/dfccsdat2/test.in
 %%DATADIR%%/samples/dfccsdl1/input.dat
 %%DATADIR%%/samples/dfccsdl1/test.in
 %%DATADIR%%/samples/dfccsdt1/input.dat
 %%DATADIR%%/samples/dfccsdt1/test.in
+%%DATADIR%%/samples/dfccsdt2/input.dat
+%%DATADIR%%/samples/dfccsdt2/test.in
 %%DATADIR%%/samples/dfep2-1/input.dat
 %%DATADIR%%/samples/dfep2-1/test.in
 %%DATADIR%%/samples/dfep2-2/input.dat
@@ -5586,6 +5609,8 @@ share/cmake/psi4/xhost.cmake
 %%DATADIR%%/samples/opt13/test.in
 %%DATADIR%%/samples/opt14/input.dat
 %%DATADIR%%/samples/opt14/test.in
+%%DATADIR%%/samples/opt15/input.dat
+%%DATADIR%%/samples/opt15/test.in
 %%DATADIR%%/samples/opt2-fd/input.dat
 %%DATADIR%%/samples/opt2-fd/test.in
 %%DATADIR%%/samples/opt2/input.dat