Date: Tue, 04 Aug 2026 22:23:19 +0000 From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 98f296a0ca5c - main - science/psi4: update 1.10=?utf-8?Q?=2E2 =E2=86=92 1?=.11 Message-ID: <6a726657.186e1.602b855d@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=98f296a0ca5cb5a2122ddf54d84a65e0f675ee1e commit 98f296a0ca5cb5a2122ddf54d84a65e0f675ee1e Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2026-08-04 22:22:51 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2026-08-04 22:23:15 +0000 science/psi4: update 1.10.2 → 1.11 --- science/psi4/Makefile | 8 +-- science/psi4/distinfo | 6 +- science/psi4/files/patch-psi4_run__psi4.py | 9 +-- science/psi4/pkg-plist | 97 +++++++++++++++++++++++++++--- 4 files changed, 101 insertions(+), 19 deletions(-) diff --git a/science/psi4/Makefile b/science/psi4/Makefile index e6f456404d64..9b1ccd7c735d 100644 --- a/science/psi4/Makefile +++ b/science/psi4/Makefile @@ -1,6 +1,6 @@ PORTNAME= psi4 DISTVERSIONPREFIX= v -DISTVERSION= 1.10.2 +DISTVERSION= 1.11 CATEGORIES= science # quantum-chemistry EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX} @@ -55,7 +55,7 @@ NATIVE_CMAKE_BOOL= ENABLE_XHOST post-patch: # correct the default data dir @${REINPLACE_CMD} \ - -e 's|/usr/local/share/psi4|${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) @@ -78,8 +78,8 @@ 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: - @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 + @cd ${TEST_WRKSRC} && ${SETENV} ${TEST_ENV} pytest -p no:black -p no:ruff -p no:mypy # tests can run without this target too, but this way tests output is more concise and it looks more appealing -# tests as of 1.10.1: 27 failed, 6072 passed, 1380 skipped, 51 xfailed in 6365.46s (1:46:05), see https://github.com/psi4/psi4/issues/3421 +# tests as of 1.11: 6102 passed, 1509 skipped, 52 xfailed in 5305.43s (1:28:25) .include <bsd.port.mk> diff --git a/science/psi4/distinfo b/science/psi4/distinfo index 47ca3b48eea7..c7b2bc8843d1 100644 --- a/science/psi4/distinfo +++ b/science/psi4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1781886105 -SHA256 (psi4-psi4-v1.10.2_GH0.tar.gz) = b71e018e99612d70921457741a9e009cc521367a4c4eefe6601b9dcac844a6a3 -SIZE (psi4-psi4-v1.10.2_GH0.tar.gz) = 51089424 +TIMESTAMP = 1785799541 +SHA256 (psi4-psi4-v1.11_GH0.tar.gz) = b6b5a4d397ba551d7f3516e5dc0da64bcc5778e3dca7898504293792d1b02bac +SIZE (psi4-psi4-v1.11_GH0.tar.gz) = 51783778 diff --git a/science/psi4/files/patch-psi4_run__psi4.py b/science/psi4/files/patch-psi4_run__psi4.py index 50eb66187801..b153d3901826 100644 --- a/science/psi4/files/patch-psi4_run__psi4.py +++ b/science/psi4/files/patch-psi4_run__psi4.py @@ -1,15 +1,16 @@ ---- psi4/run_psi4.py.orig 2025-09-05 14:52:21 UTC +--- psi4/run_psi4.py.orig 2026-06-30 02:22:36 UTC +++ psi4/run_psi4.py -@@ -38,6 +38,8 @@ from pathlib import Path +@@ -38,6 +38,9 @@ from pathlib import Path import warnings from pathlib import Path -+os.environ["PSIDATADIR"] = "/usr/local/share/psi4" ++if "PSIDATADIR" not in os.environ.keys(): ++ 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", -@@ -162,7 +164,7 @@ if args["inplace"]: +@@ -162,7 +165,7 @@ 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"]): diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist index a1811cd0b32f..23924a148484 100644 --- a/science/psi4/pkg-plist +++ b/science/psi4/pkg-plist @@ -98,6 +98,7 @@ include/psi4/libmints/wavefunction.h include/psi4/libmints/writer.h include/psi4/libmints/writer_file_prefix.h include/psi4/libmints/x2cint.h +include/psi4/libmints/zora.h include/psi4/libmoinfo/libmoinfo.h include/psi4/libmoinfo/model_space.h include/psi4/libmoinfo/moinfo.h @@ -215,6 +216,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/roa.py %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/sapt/__init__.py %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/sapt/fisapt_proc.py +%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/sapt/fsapt.py %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/sapt/sapt_jk_terms.py %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/sapt/sapt_mp2_terms.py %%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/sapt/sapt_proc.py @@ -807,6 +809,14 @@ include/psi4/times.h %%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/dlpnocc-1/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-1/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-2/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-2/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-3/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-3/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-4/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnocc-4/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-2/input.dat @@ -831,6 +841,10 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/extern4/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/extern5/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/extern5/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/extern6/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/extern6/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/extern7/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/extern7/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 @@ -964,6 +978,22 @@ 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/json/schema-2-energy/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-energy/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-ghost/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-ghost/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-gradient/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-gradient/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-orient/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-orient/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-properties/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-properties/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-response/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-response/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-tamps/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-tamps/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-throws/input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-2-throws/test_input.py %%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 @@ -1000,6 +1030,10 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/mbis-5/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mbis-6/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/mbis-6/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/mbis-7/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/mbis-7/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/mbis-ecp/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/mbis-ecp/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mcscf1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/mcscf1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mcscf2/input.dat @@ -1070,6 +1104,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/mp2-grad1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mp2-grad2/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/mp2-grad2/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/mp2-grad3/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/mp2-grad3/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mp2-h/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/mp2-h/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mp2-property/grid.dat @@ -1123,6 +1159,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/nbody-vmfc-gradient/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/nbody-vmfc-hessian/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/nbody-vmfc-hessian/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/numint1/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/numint1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/numpy-array-interface/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/numpy-array-interface/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/oei_reference_data.json @@ -1558,6 +1596,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/test_fchk_writer/uhf-mp2.ref %%PYTHON_SITELIBDIR%%/psi4/tests/test_fchk_writer/uhf-pbe.ref %%PYTHON_SITELIBDIR%%/psi4/tests/test_fcidump_energy.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_fisapt.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_gauxc_writer.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_gauxc_writer/cc-pVDZ-benzene-ref.hdf5 %%PYTHON_SITELIBDIR%%/psi4/tests/test_gauxc_writer/cc-pVQZ-benzene-ref.hdf5 @@ -1595,14 +1634,22 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/test_potential_erf.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 -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin2.ref -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin3.ref -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin4.ref -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin5.ref -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin6.ref -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin7.ref -%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin8.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin1-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin1-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin2-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin2-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin3-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin3-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin4-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin4-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin5-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin5-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin6-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin6-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin7-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin7-2.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin8-1.ref +%%PYTHON_SITELIBDIR%%/psi4/tests/test_psi4_qcschema/jatin8-2.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 @@ -1663,6 +1710,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/x2c3/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/zaptn-nh2/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/zaptn-nh2/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/zora/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/zora/test_input.py share/cmake/TargetLAPACK/FindMathOpenMP.cmake share/cmake/TargetLAPACK/FindTargetOpenMP.cmake share/cmake/TargetLAPACK/TargetLAPACKConfig.cmake @@ -5346,6 +5395,14 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/dftd4/r2scan/test.in %%DATADIR%%/samples/dkh/molpro-2order/input.dat %%DATADIR%%/samples/dkh/molpro-2order/test.in +%%DATADIR%%/samples/dlpnocc-1/input.dat +%%DATADIR%%/samples/dlpnocc-1/test.in +%%DATADIR%%/samples/dlpnocc-2/input.dat +%%DATADIR%%/samples/dlpnocc-2/test.in +%%DATADIR%%/samples/dlpnocc-3/input.dat +%%DATADIR%%/samples/dlpnocc-3/test.in +%%DATADIR%%/samples/dlpnocc-4/input.dat +%%DATADIR%%/samples/dlpnocc-4/test.in %%DATADIR%%/samples/dlpnomp2-1/input.dat %%DATADIR%%/samples/dlpnomp2-1/test.in %%DATADIR%%/samples/dlpnomp2-2/input.dat @@ -5366,6 +5423,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/extern4/test.in %%DATADIR%%/samples/extern5/input.dat %%DATADIR%%/samples/extern5/test.in +%%DATADIR%%/samples/extern6/input.dat +%%DATADIR%%/samples/extern6/test.in %%DATADIR%%/samples/fci-coverage/input.dat %%DATADIR%%/samples/fci-coverage/test.in %%DATADIR%%/samples/fci-dipole/input.dat @@ -5494,6 +5553,22 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/json/schema-1-tamps/test.py %%DATADIR%%/samples/json/schema-1-throws/input.py %%DATADIR%%/samples/json/schema-1-throws/test.py +%%DATADIR%%/samples/json/schema-2-energy/input.py +%%DATADIR%%/samples/json/schema-2-energy/test.py +%%DATADIR%%/samples/json/schema-2-ghost/input.py +%%DATADIR%%/samples/json/schema-2-ghost/test.py +%%DATADIR%%/samples/json/schema-2-gradient/input.py +%%DATADIR%%/samples/json/schema-2-gradient/test.py +%%DATADIR%%/samples/json/schema-2-orient/input.py +%%DATADIR%%/samples/json/schema-2-orient/test.py +%%DATADIR%%/samples/json/schema-2-properties/input.py +%%DATADIR%%/samples/json/schema-2-properties/test.py +%%DATADIR%%/samples/json/schema-2-response/input.py +%%DATADIR%%/samples/json/schema-2-response/test.py +%%DATADIR%%/samples/json/schema-2-tamps/input.py +%%DATADIR%%/samples/json/schema-2-tamps/test.py +%%DATADIR%%/samples/json/schema-2-throws/input.py +%%DATADIR%%/samples/json/schema-2-throws/test.py %%DATADIR%%/samples/lccd-grad1/input.dat %%DATADIR%%/samples/lccd-grad1/test.in %%DATADIR%%/samples/lccd-grad2/input.dat @@ -5530,6 +5605,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/mbis-5/test.in %%DATADIR%%/samples/mbis-6/input.dat %%DATADIR%%/samples/mbis-6/test.in +%%DATADIR%%/samples/mbis-7/input.dat +%%DATADIR%%/samples/mbis-7/test.in %%DATADIR%%/samples/mcscf1/input.dat %%DATADIR%%/samples/mcscf1/test.in %%DATADIR%%/samples/mcscf2/input.dat @@ -5634,6 +5711,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/nbody-vmfc-gradient/test.in %%DATADIR%%/samples/nbody-vmfc-hessian/input.dat %%DATADIR%%/samples/nbody-vmfc-hessian/test.in +%%DATADIR%%/samples/numint1/input.dat +%%DATADIR%%/samples/numint1/test.in %%DATADIR%%/samples/numpy-array-interface/input.dat %%DATADIR%%/samples/numpy-array-interface/test.in %%DATADIR%%/samples/olccd-freq1/input.dat @@ -6051,6 +6130,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/x2c3/test.in %%DATADIR%%/samples/zaptn-nh2/input.dat %%DATADIR%%/samples/zaptn-nh2/test.in +%%DATADIR%%/samples/zora/input.dat +%%DATADIR%%/samples/zora/test.in %%DATADIR%%/scripts/apply_license.py %%DATADIR%%/scripts/ixyz2database.py %%DATADIR%%/scripts/merge_stdsuite.pyhome | help
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