From nobody Tue May 24 19:51:25 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 705361B40D6D; Tue, 24 May 2022 19:51:26 +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 4L74Zj3hbdz4Ypv; Tue, 24 May 2022 19:51:25 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1653421886; 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=DosSZp+MZAi/o0klj6yKQNqOV3OGAktNA5mqEpBbxUE=; b=eBS+So+bhK6q8tQEZKxC8ScHYHuB2kBw6ZpF1jIUHGKYRAVq0cpnm2lp5BWF1DZMSiHqpb BG+hMY6gSjrM0WSJu5Dl93sCG2ivWbsfkfNJmYNBpyaOnUGR/PK/KQ7dvNvZnKhsBoDp2Y R5YoVIVieAFNDyVEn4DWbmrUtxECCGtq66F1a3bwK78d+NDjuKYEVoI4QwKvAuMMMFE4Nc BxA7IPz1I9Udv1uhJUY/8gmSJutA9w24u7DMrdLfSpRTAcvCydbkd8WzUM4SroOsf4786Z X0Q77t1dEKcXdYJY6bdiPWASSGIdM5alPb+rrJX85Sniyrdm8A6mQna8TPKWiw== 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 3BFDD2B5B; Tue, 24 May 2022 19:51:25 +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 24OJpP4h052207; Tue, 24 May 2022 19:51:25 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 24OJpPBX052206; Tue, 24 May 2022 19:51:25 GMT (envelope-from git) Date: Tue, 24 May 2022 19:51:25 GMT Message-Id: <202205241951.24OJpPBX052206@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: 3079ad1eeb37 - main - science/openmolcas: New port: Quantum chemistry software package 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: 3079ad1eeb3730a0967ebcc19aa81f56d6e3e90b Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1653421886; 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=DosSZp+MZAi/o0klj6yKQNqOV3OGAktNA5mqEpBbxUE=; b=taDiI4brLbBx6iCzQhwwPIc27Zb5ElHw64av8dXrJC7oNaedpVxHVfts4zxPi06wrZ0Lil YXvSfTu9dq0gtE/Va5wDLZnev74SN8xRYyvI4dDCn0RSF3YQpWK5RUEkcU7NSRxFSK9E/P 0mJ8N7VgDsNNy6PXUt6pZ8W27azM9k9o6bHG6faonChg7Q1LKbnLyhId/RwWqXH1eQaPXO IRQ4QN7OLFrhyp3GLRmlQ4E4cvisI5o3ev2uE+1wzHTlGmZQCzgOMT1uHxK+Xn/9o2esoB +htuafOQg+heDmqzBudm7mQwrdT1WwXjJO5ere7lyI+NktPB+QIr/heUP2epkQ== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1653421886; a=rsa-sha256; cv=none; b=oUctXMMs3RxXb1InZLmMgDHfi/fLocgjWn3E/54cMOhrqoOcMvKg19BbPX1gG1/E/vR9FX KEt4xtxpm7jpb+t2FQs+X9776h3H/YX52ajLnUp1uuEQ3dOTdBM//ugMPY8yKtkEVZCQQi NVy1OW+YA/gNmTjVoDs6h8CFqe3wGZ3oC5V4Uqmo0zCf62w2nEd4U8JlhxvPtQa1B1vgDa aoTI40ztTxxMENVtEY05k77n5MBcgG1Ygov7turXtd5MuAd1X586NPqtik9cLryUcwCf7/ 9b5ZOytcSzrcBu9qzLCvpeiOyDZus+UbKxOJqAoMqDWAXo0AiLnwPPHszrTd0A== 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=3079ad1eeb3730a0967ebcc19aa81f56d6e3e90b commit 3079ad1eeb3730a0967ebcc19aa81f56d6e3e90b Author: Yuri Victorovich AuthorDate: 2022-05-24 19:04:13 +0000 Commit: Yuri Victorovich CommitDate: 2022-05-24 19:51:18 +0000 science/openmolcas: New port: Quantum chemistry software package OpenMolcas has issues: it doesn't respect UNIX file path conventions, it expects the installation directory to be writable. Currently it needs to be either run as root, or after chown, or after copying the entire tree to the home directory. Hopefully they will resolve these issues. --- science/Makefile | 1 + science/openmolcas/Makefile | 48 +++++ science/openmolcas/distinfo | 7 + science/openmolcas/files/patch-CMakeLists.txt | 11 ++ .../files/patch-src_mma__util_cgetshmem.c | 11 ++ science/openmolcas/pkg-descr | 6 + science/openmolcas/pkg-plist | 214 +++++++++++++++++++++ 7 files changed, 298 insertions(+) diff --git a/science/Makefile b/science/Makefile index 4d7200d9d13b..98ca59dbb9db 100644 --- a/science/Makefile +++ b/science/Makefile @@ -190,6 +190,7 @@ SUBDIR += openkim SUBDIR += openkim-models SUBDIR += openmc + SUBDIR += openmolcas SUBDIR += openmx SUBDIR += opensim-core SUBDIR += opensph diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile new file mode 100644 index 000000000000..6c0b062fc8ee --- /dev/null +++ b/science/openmolcas/Makefile @@ -0,0 +1,48 @@ +PORTNAME= openmolcas +DISTVERSION= 22.02 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry software package + +LICENSE= LGPL21 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} +LIB_DEPENDS= libhdf5.so:science/hdf5 \ + libsz.so:science/szip \ + libxc.so:science/libxc + +USES= cmake 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 + +USE_GITHUB= nodefault +GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \ + libwfa:libwfa:bbe3392a:libwfa/External/libwfa + +SHEBANG_FILES= sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version + +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 + +post-install: + # remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354 + @${RM} -r ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/lib + # remove unnecessary fines + @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md + @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE + # remove empty doc directory + @${RMDIR} ${STAGEDIR}${DATADIR}/doc + +.include diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo new file mode 100644 index 000000000000..962f32203d22 --- /dev/null +++ b/science/openmolcas/distinfo @@ -0,0 +1,7 @@ +TIMESTAMP = 1653368495 +SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2 +SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245 +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 diff --git a/science/openmolcas/files/patch-CMakeLists.txt b/science/openmolcas/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..5fff45b0e5f2 --- /dev/null +++ b/science/openmolcas/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2022-05-24 05:51:48 UTC ++++ CMakeLists.txt +@@ -48,7 +48,7 @@ find_program (GIT "git") + find_program (PERL "perl") + mark_as_advanced (FORCE GIT PERL) + +-FIND_PACKAGE (Python COMPONENTS Interpreter) ++FIND_PACKAGE (Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter) + + ################################################################################ + # # diff --git a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c new file mode 100644 index 000000000000..3044e1ea5261 --- /dev/null +++ b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c @@ -0,0 +1,11 @@ +--- src/mma_util/cgetshmem.c.orig 2022-05-24 05:38:26 UTC ++++ src/mma_util/cgetshmem.c +@@ -134,6 +134,8 @@ INT add_shmentry(mstat *MM, mentry *tmp, char *path, I + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL); + #elif _AIX_ + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_PIN); ++#elif __FreeBSD__ ++ shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL); + #else + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED); + /* shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED|SHM_NORESERVE);*/ diff --git a/science/openmolcas/pkg-descr b/science/openmolcas/pkg-descr new file mode 100644 index 000000000000..3a31527b5097 --- /dev/null +++ b/science/openmolcas/pkg-descr @@ -0,0 +1,6 @@ +OpenMolcas is a quantum chemistry software package. + +The key feature of OpenMolcas is the multiconfigurational +approach to the electronic structure. + +WWW: https://gitlab.com/Molcas/OpenMolcas diff --git a/science/openmolcas/pkg-plist b/science/openmolcas/pkg-plist new file mode 100644 index 000000000000..3c439dfd8557 --- /dev/null +++ b/science/openmolcas/pkg-plist @@ -0,0 +1,214 @@ +%%DATADIR%%/.molcashome +%%DATADIR%%/.molcasversion +%%DATADIR%%/basis_library/3-21G +%%DATADIR%%/basis_library/4-31G +%%DATADIR%%/basis_library/5-21G +%%DATADIR%%/basis_library/6-311Gpp +%%DATADIR%%/basis_library/6-31G +%%DATADIR%%/basis_library/6-31Gpp +%%DATADIR%%/basis_library/AHLRICHS_VDZ +%%DATADIR%%/basis_library/AHLRICHS_VTZ +%%DATADIR%%/basis_library/AIMP.README +%%DATADIR%%/basis_library/ANO-DK3 +%%DATADIR%%/basis_library/ANO-L +%%DATADIR%%/basis_library/ANO-ORCA +%%DATADIR%%/basis_library/ANO-R +%%DATADIR%%/basis_library/ANO-RCC +%%DATADIR%%/basis_library/ANO-RCC.README +%%DATADIR%%/basis_library/ANO-S +%%DATADIR%%/basis_library/ANO-XS +%%DATADIR%%/basis_library/AUG-CC-PV5Z +%%DATADIR%%/basis_library/AUG-CC-PV6Z +%%DATADIR%%/basis_library/AUG-CC-PVDZ +%%DATADIR%%/basis_library/AUG-CC-PVQZ +%%DATADIR%%/basis_library/AUG-CC-PVTZ +%%DATADIR%%/basis_library/AUG-PC-0 +%%DATADIR%%/basis_library/AUG-PC-1 +%%DATADIR%%/basis_library/AUG-PC-2 +%%DATADIR%%/basis_library/AUG-PC-3 +%%DATADIR%%/basis_library/AUG-PC-4 +%%DATADIR%%/basis_library/CC-PV5Z +%%DATADIR%%/basis_library/CC-PV5Z-DK +%%DATADIR%%/basis_library/CC-PVDZ +%%DATADIR%%/basis_library/CC-PVDZ-DK +%%DATADIR%%/basis_library/CC-PVQZ +%%DATADIR%%/basis_library/CC-PVQZ-DK +%%DATADIR%%/basis_library/CC-PVTZ +%%DATADIR%%/basis_library/CC-PVTZ-DK +%%DATADIR%%/basis_library/CC-PWCV5Z-DK +%%DATADIR%%/basis_library/CC-PWCVQZ-DK 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