From nobody Fri Dec 09 02:41:47 2022 X-Original-To: dev-commits-ports-all@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 4NSwJr0383z4k9Y3; Fri, 9 Dec 2022 02:41:48 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4NSwJq6vjnz49VH; Fri, 9 Dec 2022 02:41:47 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1670553707; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=j+LUPEyTYAV9z3F422cvR8QET3g3fmi0XO6ek01FyAs=; b=QlVuaUnT6RZqdqP3kFz9RSEqcSlDRRv/QgvLiKPqaAQoQpxgm8cu7JvnHZFdt/IyZX7mGP tM3AUSgpDW3ih32gAyPRqQxgMrxvY8wjryZCygfOegVra4QcIWrphPU/HLkd/prqLj9Qd+ LpW7MmgINgfWmDZaRQT54635duu3QMfkTqwnwvBSWcvQTHNaXcvddAky/BOFd3A/aG+oSB 6u7Nxon/qsDCU8sTMPxEaJDlLS868V+zlBT8mNLWolK7QppTstkBunCWj0S67ye2Ik8eks lZx7QHrBY6WI1w1NzwWOQ2qjKIML0e13RC+ian7mCr0bIAUacm6et6ilsxEooA== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1670553707; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=j+LUPEyTYAV9z3F422cvR8QET3g3fmi0XO6ek01FyAs=; b=G7ao0iyd9yIrccBc+ICA2jHhtnu7Go3c/hVsO7+WxLgwJjKct4ZmLewETTQPDU4R6XBqjD RLpBJgvudgUOVZ15tWvgMhCg/m7LdkFHt0mbRhSmHn/0wr2WK79TibniSSY9ULOPsSkzw7 hu9zVRSlQO7z+rpwc1Pdio4Qt2WeeSwpa3auhkGrTWojBGdr/GiKStDt6kTUr60vl6sFh2 y3GfzO0mORfswVd3xyhCbXb959wybHGclx4Dp6Tkvhofykw0jw2+KqcEpnuI4JDl02emRi DmjtRlV6Nn/V8eHm12X82t2tu1Cd9vmzBaOMDH04vmiWs/necntiZ5qvOBMBmg== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1670553707; a=rsa-sha256; cv=none; b=MNzYr2GMZ9CW42PQgTjScZza4BARpffF7XYnHagUfa8Qy1jPAiB2ARC1gIjZI+oHnlwA0S jVuEK/04s4ezRVjDEQQkYU3Etx3gW/SSki/IuNrNWS7oITZlg16vAh+dBhtsQj8FA4Zq/z zmYS6jm2XjSqby5PPjJW35VhsgJnis7Fd0Tghv/0O8wdTYyCTATph5SNqjXK4Knsq9LcVM i1vHp7QBdtacio+x4BEUSI6r4VvIBLYRqgDSg0uGiu7xBBjyaIFSmTiW1v31Qo3YXKeLnF 7s01eOfw8r/nULnCv1Nk4Y54pp3IJPrBkpOrHrS3f7jEHxOBcmrZN1ry07mlMw== Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 4NSwJq5dcszKMQ; Fri, 9 Dec 2022 02:41:47 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 2B92fl0a070122; Fri, 9 Dec 2022 02:41:47 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2B92flvg070121; Fri, 9 Dec 2022 02:41:47 GMT (envelope-from git) Date: Fri, 9 Dec 2022 02:41:47 GMT Message-Id: <202212090241.2B92flvg070121@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 4b45db346d13 - main - science/psi4: Update 1.6.1-20221122 -> 1.7 List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 4b45db346d1323ed0996f797af34bc7f6f93ea06 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=4b45db346d1323ed0996f797af34bc7f6f93ea06 commit 4b45db346d1323ed0996f797af34bc7f6f93ea06 Author: Yuri Victorovich AuthorDate: 2022-12-09 02:41:17 +0000 Commit: Yuri Victorovich CommitDate: 2022-12-09 02:41:17 +0000 science/psi4: Update 1.6.1-20221122 -> 1.7 --- science/psi4/Makefile | 52 +++++++++++++--------- science/psi4/distinfo | 8 ++-- .../patch-external_upstream_libxc_CMakeLists.txt | 12 ++--- science/psi4/files/patch-psi4_CMakeLists.txt | 12 ++--- science/psi4/files/patch-psi4_run__psi4.py | 20 +++++++++ science/psi4/pkg-plist | 25 +++++++++++ 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 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 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