From nobody Sat Nov 26 21:25:37 2022 X-Original-To: dev-commits-ports-main@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 4NKPsZ3T0Mz4j6WK; Sat, 26 Nov 2022 21:25:38 +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 4NKPsZ0FD6z4Nng; Sat, 26 Nov 2022 21:25:38 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1669497938; 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=/2NxKWhveLR5C9LUzhvc8UfsB6/sYoIXzXjaF339fNo=; b=np2CIesYa4noJmNi+EwEIUrLPq9el8Uu+2rF4XF20RtG5mNBJUSj0jMpWtkYW+OMwdd6mV Sayv79RXKGFTeL4Urfbf3ofX3t7zyK9PTUFZ9gt7e9N1hhoVqLc6dJ7DF1LNa4Mao8Xwq7 B6Wv2wy39TL72uM5iNQVSsr9gM8bOm33XitZ9vma/f3O/uUKdLXGbZ6mJgLjwoZ7JtkV+g c606b30eOtqN6hhKQpWyRciTX57giIclTEWue2GpsMbNajhqbW14LmZmx0GzXXw2Huhu8Z QGuGY2PaqMLoQkD6oQRQw9mHyNZToSeSaC4LzyhX6DCXSio8387s2sjR5YYHrg== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1669497938; 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=/2NxKWhveLR5C9LUzhvc8UfsB6/sYoIXzXjaF339fNo=; b=ZL7jv/wZWFSmlT1COhoX0xh6GiC7JiVcSQ9U1T05G16BSPdNbeCdytEmA0KYgkW55zvi6+ 1nZhI16gzmNUOgcel150H1qInJQw0HSvk0Ap+HH9BacdXQTS5NMT7RRpJcnTnTXIhalCVu 0wK5Z8f/bp/Zql60+NH7o+4N1KYvxe5WC2Rab0cT7/uSP5/4fTw9LknDyOpLFEXKvEZHn3 AhF+iyy0z0qe6H3wXQIDWjkGOyT+cPOxLhS///xjCfYiBDdPFiRZyuDiDY7Y2D1fDtLWFf oCSI/K0peB9MCN2O/RT1lpD9OkCNp58X4g/LCefcB/78c6koG6umeh4JgQg/DQ== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1669497938; a=rsa-sha256; cv=none; b=Uy318UVTQ1ab4X/MBBgXAUYODOrm0MKfk5mj10eF3iQOM1Y7Imy7Oy+S0zAigOVccOHw4g M+zHM2heqIxU9bUbTlR8tHdXMTcGGeBAaCHCzO7LNblig9B+KzLOm9oEl7Fdt3sqlMfISq t49S/AtgwqQ7UZxUjhLULgTP0A5SrN0/nwf5+LDTS4LfMqd7OAAPfqkj9LyyNu6xwER4ND muG8+8Uefu2kQmzoFvGGPz83QLipJBZgFgjfXzXdl50tsmt8hSr/UZPpy4PkYJ0mkguRKz e6URZHBJBegjmCEzOl+Ipi8hvjhXGFA0E8LSjEteLgZGZuNFLe50/EeuCL+t5Q== 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 4NKPsY6D1TzZ8k; Sat, 26 Nov 2022 21:25:37 +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 2AQLPbaZ034879; Sat, 26 Nov 2022 21:25:37 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2AQLPbkB034878; Sat, 26 Nov 2022 21:25:37 GMT (envelope-from git) Date: Sat, 26 Nov 2022 21:25:37 GMT Message-Id: <202211262125.2AQLPbkB034878@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: 15f823d4c101 - main - science/psi4: Correct installed file hierarchy; Alter the test target List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@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: 15f823d4c1015cc69163a3e8ac486c41701cb012 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=15f823d4c1015cc69163a3e8ac486c41701cb012 commit 15f823d4c1015cc69163a3e8ac486c41701cb012 Author: Yuri Victorovich AuthorDate: 2022-11-26 21:09:18 +0000 Commit: Yuri Victorovich CommitDate: 2022-11-26 21:25:34 +0000 science/psi4: Correct installed file hierarchy; Alter the test target The testsuite fails due to various Python-related issues. Most tests succeed when run individually. --- science/psi4/Makefile | 27 +++++++++++++++++++-------- science/psi4/pkg-plist | 1 - 2 files changed, 19 insertions(+), 9 deletions(-) diff --git a/science/psi4/Makefile b/science/psi4/Makefile index a68a4f6e7fb9..be1a21263073 100644 --- a/science/psi4/Makefile +++ b/science/psi4/Makefile @@ -1,5 +1,6 @@ PORTNAME= psi4 DISTVERSION= 1.6.1.20221122 +PORTREVISION= 1 CATEGORIES= science # quantum-chemistry EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX} @@ -21,6 +22,7 @@ LIB_DEPENDS= libgg.so:math/gau2grid \ libxc.so:science/libxc RUN_DEPENDS= ${PY_DEPENDS} \ libint2-psi4>0:science/libint2-psi4 +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+ @@ -29,14 +31,18 @@ GH_TAGNAME= 0889d6d34 CMAKE_ARGS= -DLibxc_DIR=${LOCALBASE} \ -DFREEBSD_PYTHON_VER=${PYTHON_VER} \ - -DPython_EXECUTABLE=${PYTHON_CMD} + -DPython_EXECUTABLE=${PYTHON_CMD} \ + -DPYMOD_INSTALL_LIBDIR=${PYTHONPREFIX_SITELIBDIR:S|${PREFIX}/lib||} CONFIGURE_ENV= FREEBSD_PYTHON_VER=${PYTHON_VER} LDFLAGS+= -lexecinfo # for backtrace_symbols TEST_ENV= ${MAKE_ENV} \ PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}:${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/tests \ - PSIDATADIR=${STAGEDIR}${DATADIR} + PSIDATADIR=${STAGEDIR}${DATADIR} \ + PSIPATH=${STAGEDIR}${DATADIR}/basis + +BINARY_ALIAS= python=${PYTHON_CMD} # only for tests post-patch: # correct the default data dir @@ -58,17 +64,22 @@ do-install: # project fails to install itself into a stage directory due to a co ${FIND} ${STAGEDIR} -type d -empty -delete # set executable flag ${CHMOD} +x ${STAGEDIR}${PREFIX}/bin/psi4 - # move python module to a proper place - ${MKDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} - ${MV} ${STAGEDIR}${PREFIX}/lib/psi4 ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} - ${RLN} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4 ${STAGEDIR}${PREFIX}/lib/psi4 # for the path-calculating logic in psi4/__init__.py # correct version number @${REINPLACE_CMD} -i '' -e "s|__version__ = 'undefined'|__version__ = '${DISTVERSION}'|" \ ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py @${REINPLACE_CMD} -i '' -e "s|__version_long = 'undefined+11'|__version_long = '${DISTVERSION}'|" \ ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py -do-test: # based on https://psicode.org/psi4manual/master/build_planning.html#faq-minutetests - most tests fail due to path mismatches - @cd ${WRKSRC}/tests/isapt2 && ${SETENV} ${TEST_ENV} pytest +do-test: + # 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 \ + ) .include diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist index adce8cae69e7..35658fe0a23e 100644 --- a/science/psi4/pkg-plist +++ b/science/psi4/pkg-plist @@ -145,7 +145,6 @@ include/psi4/psi4-dec.h include/psi4/psifiles.h include/psi4/pybind11.h include/psi4/times.h -lib/psi4 %%PYTHON_SITELIBDIR%%/psi4/__init__.py %%PYTHON_SITELIBDIR%%/psi4/core%%PYTHON_EXT_SUFFIX%%.so %%PYTHON_SITELIBDIR%%/psi4/driver/__init__.py