From nobody Tue Jul 26 17:05:38 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 4LsjwM0txvz4XY9Y; Tue, 26 Jul 2022 17:05:39 +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 4LsjwM0MzHz3cY5; Tue, 26 Jul 2022 17:05:39 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1658855139; 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=adfpqbrdqN/oP55BxdSyL0Tl2Vc7Ibiyzs6X/024TlI=; b=ZFt+dxzM7URRZTIwA6Un1Y3gT7qHehF31DZ/8jNENwPecMhsLKgBjZJOTHxRABUo7JQS9C PXylPHful7XKP2it6sWk+LePl9ef5J8io9S+k/3iZuJ8phQTUf/3r+FrwXO2NBENOrJP+0 hoXVrsqu+fLrMQe/6N8jDkdZXRarLTb05gRn7Ngq8vfwCYoojWdxAdcHh/oT+Fix4RVQk4 Y9VXVWV2BK4lo19XJYZ5fPQkiZoD86Jd/hhLhX2MxmZXj20cTdyINiK+B2+palkdEohrhd SOf6FeSoM3ZhQuzkxCCcaxOznNUB0eQsLtYskcUS56Nbk/IgngsLGUnA+Fmy4g== 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 4LsjwL6Y8kzkfQ; Tue, 26 Jul 2022 17:05:38 +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 26QH5cSK028681; Tue, 26 Jul 2022 17:05:38 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 26QH5cdV028680; Tue, 26 Jul 2022 17:05:38 GMT (envelope-from git) Date: Tue, 26 Jul 2022 17:05:38 GMT Message-Id: <202207261705.26QH5cdV028680@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: 6f94e40e34db - main - science/openmolcas: Update 22.02 -> 22.06 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: 6f94e40e34dbb6d709068840e1bbb946eac250f2 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1658855139; 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=adfpqbrdqN/oP55BxdSyL0Tl2Vc7Ibiyzs6X/024TlI=; b=MYjOj639ZnwdGEiW0nKUwVSVadgggaHptCvBhV5+rAUYxcGBnFWUVH2NL53V9/0oxEh23I 3VsxVWfykv+g12I+uZ4mvX/3h73zZrc8czDZ1kQu/lRMBndkLIjpUs7kKZVimluSdSIUHb EWGGfhMmIMLzwAgp3fVW8JD9Ir5fMXUVyXOq5p862B2FkQWiOqASyrWzVsIpigJRr5m3tT 1McYQl9I9dzvXAHLX6ftToNmznHpiw9uJCF5WJBfSSI4JeKJGIBTs51MBgHR5YXdmIltXg hIAc3ykdGNx9z+9Lq2lYPtCdZvjVexq9PIQUdi/JInepxy+L074klk56TEUfiA== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1658855139; a=rsa-sha256; cv=none; b=Wya6jvV9rgoJE1iMFgUAU4EXXtYDghzWrcpqZL5SLjnPiQr9aBGLjVXPwPN9KqGP9TTw30 SrEf+ZZjVRA0kmNQWGhoy+TFAT/DF2kzZy382pI1JFem8wwr294WsV1vdui6o9VPNsSd8T HOucfpF33r7O9RESBcYViSzE28dNj4Xw4aIBhdVCqTXoEny/UIpxT/T1zj+pgaP5rj0DuI nNNWCHZ1heLQQsNnB0SsN2wuRs4NcFvU7HuHKCHumPgsDglnuvdkTQcRGxW/yeI5sGjmsR OaMCe3TgwS6WGrABM02KxipJyfILKv2tfd/CvXC/XjRK7YFvsUnGD0JmmtUV6w== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=6f94e40e34dbb6d709068840e1bbb946eac250f2 commit 6f94e40e34dbb6d709068840e1bbb946eac250f2 Author: Yuri Victorovich AuthorDate: 2022-07-26 17:03:03 +0000 Commit: Yuri Victorovich CommitDate: 2022-07-26 17:05:36 +0000 science/openmolcas: Update 22.02 -> 22.06 Also test target is added. The workaround for the cmake bug when cmake fails to find the physical memory size is added. --- science/openmolcas/Makefile | 25 +++++++++++++++++++------ science/openmolcas/distinfo | 10 +++++++--- science/openmolcas/files/patch-CMakeLists.txt | 13 ++++++++++++- science/openmolcas/pkg-plist | 1 + 4 files changed, 39 insertions(+), 10 deletions(-) diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile index 84d6600f3d62..e1d2f945af47 100644 --- a/science/openmolcas/Makefile +++ b/science/openmolcas/Makefile @@ -1,6 +1,5 @@ PORTNAME= openmolcas -DISTVERSION= 22.02 -PORTREVISION= 2 +DISTVERSION= 22.06 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org @@ -11,33 +10,42 @@ LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_i386= build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? -BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} \ + chemps2:science/chemps2 LIB_DEPENDS= libhdf5.so:science/hdf5 \ libsz.so:science/libaec \ libxc.so:science/libxc -USES= cmake fortran python shebangfix +USES= cmake:testing fortran python shebangfix USE_GCC= yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351 USE_GITLAB= yes GL_ACCOUNT= Molcas GL_PROJECT= OpenMolcas -GL_COMMIT= f8df69cf87b241a15ebc82d72a8f9a031a385dd4 +GL_COMMIT= 17238da5c339c41ddf14ceb88f139d57143d7a14 USE_GITHUB= nodefault GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \ + ilyak:libefp:7d1ff5fd:libefp/External/efp \ + mcodev31:libmsym:0c47befe:libmsym/External/libmsym \ libwfa:libwfa:bbe3392a:libwfa/External/libwfa SHEBANG_FILES= sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version +SHEBANG_GLOB= *.py +CMAKE_ON= CHEMPS2 EFPLIB MSYM # TODO GEN1INT - package doesn't install itself, WFA - breaks due to https://gitlab.com/conradsnicta/armadillo-code/-/issues/216 CMAKE_ARGS= -DEXTERNAL_LIBXC:STRING=${LOCALBASE} \ -DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER} -#CMAKE_ON= # for EFPLIB, MSYM see https://gitlab.com/Molcas/OpenMolcas/-/issues/350, for WFA - hdf5 needs updating CMAKE_OFF= BUILD_TESTING CMAKE_INSTALL_PREFIX= ${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352 BINARY_ALIAS= cpp=${CPP} # cpp is called from cmake scripts +BINARY_ALIAS+= python3=${PYTHON_CMD} # cpp is called from cmake scripts + +post-patch: + # fix python path + @${REINPLACE_CMD} -e "s|'/usr/bin/env python3'|'${PYTHON_CMD}'|" ${WRKSRC}/Tools/pymolcas/export.py post-install: # remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354 @@ -45,7 +53,12 @@ post-install: # remove unnecessary fines @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE + # remove empty include directory + @${RMDIR} ${STAGEDIR}${DATADIR}/include # remove empty doc directory @${RMDIR} ${STAGEDIR}${DATADIR}/doc +post-test: # A total of 5 test(s) failed, with 3 critical failure(s), see https://gitlab.com/Molcas/OpenMolcas/-/issues/369 + @cd ${BUILD_WRKSRC} && ${STAGEDIR}${DATADIR}/pymolcas verify + .include diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo index 962f32203d22..700d7e0c5174 100644 --- a/science/openmolcas/distinfo +++ b/science/openmolcas/distinfo @@ -1,7 +1,11 @@ -TIMESTAMP = 1653368495 +TIMESTAMP = 1658693647 SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2 SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245 +SHA256 (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 147ba9713bba4f7587c349fb19ff372c4279f011a009d09bd00ec1ae89dba868 +SIZE (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 5614915 +SHA256 (mcodev31-libmsym-0c47befe_GH0.tar.gz) = 6a18fe4e5ff1595b86f30c96b68844951471b0333a2940cc0031feaf963a3dec +SIZE (mcodev31-libmsym-0c47befe_GH0.tar.gz) = 88596 SHA256 (libwfa-libwfa-bbe3392a_GH0.tar.gz) = c130488370ab0df228e532c80223ded3d23d80f04d405c2912588cfcfa05d121 SIZE (libwfa-libwfa-bbe3392a_GH0.tar.gz) = 192935 -SHA256 (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 862ab4e5a76955e67af870c7c1b4344c250784299c5c0363c425a722671a892a -SIZE (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 38439145 +SHA256 (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = e5d47d0624f88c5980a334aab9c8b353c679acbf1f5fb75d93277daf8dd3d18d +SIZE (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = 38467330 diff --git a/science/openmolcas/files/patch-CMakeLists.txt b/science/openmolcas/files/patch-CMakeLists.txt index 5fff45b0e5f2..f603a10feeb5 100644 --- a/science/openmolcas/files/patch-CMakeLists.txt +++ b/science/openmolcas/files/patch-CMakeLists.txt @@ -1,4 +1,4 @@ ---- CMakeLists.txt.orig 2022-05-24 05:51:48 UTC +--- CMakeLists.txt.orig 2022-06-07 08:43:34 UTC +++ CMakeLists.txt @@ -48,7 +48,7 @@ find_program (GIT "git") find_program (PERL "perl") @@ -9,3 +9,14 @@ ################################################################################ # # +@@ -2375,6 +2375,10 @@ message ("Configuring runtime environment settings:") + cmake_host_system_information (RESULT host_mem QUERY TOTAL_PHYSICAL_MEMORY) + cmake_host_system_information (RESULT host_name QUERY HOSTNAME) + cmake_host_system_information (RESULT host_system QUERY OS_NAME) ++ ++# workaround for https://gitlab.kitware.com/cmake/cmake/-/issues/23776 ++execute_process(COMMAND sysctl -n hw.physmem OUTPUT_VARIABLE host_mem) ++math (EXPR host_mem "${host_mem}/1024/1024") + + # memory/disk default sizes + #========================== diff --git a/science/openmolcas/pkg-plist b/science/openmolcas/pkg-plist index 3c439dfd8557..4e1f40919aca 100644 --- a/science/openmolcas/pkg-plist +++ b/science/openmolcas/pkg-plist @@ -137,6 +137,7 @@ %%DATADIR%%/bin/single_aniso.exe %%DATADIR%%/bin/slapaf.exe %%DATADIR%%/bin/surfacehop.exe +%%DATADIR%%/bin/symmetrize.exe %%DATADIR%%/bin/vibrot.exe %%DATADIR%%/data/MolGUI.prgm %%DATADIR%%/data/abdata