From nobody Wed Jul 12 03:21:09 2023 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 4R131210V4z4lKBf; Wed, 12 Jul 2023 03:21:10 +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 4R13120VsZz4GSn; Wed, 12 Jul 2023 03:21:10 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1689132070; 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=IhZKUKRax8nFtA7xyrZmdBf70y2COH+md10m7ZucS1I=; b=TM5xh8JmNRGaeBH29W7I80sLUDCMQVKh/CbZAb4mjSWfJiMENoArb7t1fhel0r00DjA2O+ octC0+gv2Yy7Jmpcj6EYO4XRHDb2dT8SaPRx0y5qdzPCr7zCxNNP3uL4/L3OARKc/o3gB+ HP9baDlTmB4ZZ8YpMV6BYsFISjjvkQTFwHpuAtlYINTa80LZawnMWi8F4lhEeWOqHydBjb GJJarznd2oTNKvlyf01KsqixP/owfeu060yp1VbSiMdBdHzj7+Vm2y0dJWUsRqglaSrdJE dQWGinLtqetjbJrqYtdwqOFO7aO52cDUMcDTe6tjWVoNln5RNXVzAyCR5Cw3LA== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1689132070; 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=IhZKUKRax8nFtA7xyrZmdBf70y2COH+md10m7ZucS1I=; b=iV+2Gop3mDKYfZshujOs9GekVan10mg71q8tAm7iSiiWl3g6DNkrRbRF+pP0FbnZiWKXXe o0UbJh6bD9CykUUj2P6viNbwyatyFcsep5/jXZK9zIaT1v4ErkqVQTZ4Md/MxYxMHz51HV TukXQzMAxqcUC0+pgqKBpjkMBY8PKRFQRd4cT+Na0pymzJ60nQJ+V8y/rX4DylA1+sMGTv ioWLxNpli7v7HJRU1wHouX7exLtJIfDKhStI/ejHWE0OD0u271EjDttfdMBGIwZKKWoFZi 4AfwOMUrB+7CndF4k4EqRgtldMDSq0nYQ1DVxvLVp13MyrqQcHVMTUDfYf2iwQ== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1689132070; a=rsa-sha256; cv=none; b=bpyjKhLRmAcRdJgAd52QWH5zbkK42m5sY+r68vwHEW/YRCVzUAGCiuKMJTV7aSUcPgMzyH 4RzhVmHUlrcYFI2ucS67EkbO0jdwkVzjkzyphqTnNIQDaQ2I5FJJBXtSEFkfwlXY4JxMbj naxfTASQFsCQINWAMGcxTL+h9rC5SR5QKoYvYbLGS5gc5LWQbc2MV0as/gsc6v2Redyo7F KHdnkRagsC+0qKsWeQugyrnyCJ5dQH/VdsnZ5xenKQabxJgQ+46bUq4lvxw+Q2k8hL/zwu 7Sm2Wg4g+nYcYnCHzvdUXvFtakz9XyfjPNUJXpTKK7spATuza4REFs4zwR6PqQ== 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 4R13116fVZzsXt; Wed, 12 Jul 2023 03:21:09 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.17.1/8.17.1) with ESMTP id 36C3L9nO029624; Wed, 12 Jul 2023 03:21:09 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.17.1/8.17.1/Submit) id 36C3L9OH029623; Wed, 12 Jul 2023 03:21:09 GMT (envelope-from git) Date: Wed, 12 Jul 2023 03:21:09 GMT Message-Id: <202307120321.36C3L9OH029623@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: 1e4eb1f53c83 - main - =?utf-8?Q?science/{,py-}dftbplus:=20Update=2022.2=20=E2=86=92=2023.1?= 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: 1e4eb1f53c83cbe07627c99e6e1f69a8eef1b501 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=1e4eb1f53c83cbe07627c99e6e1f69a8eef1b501 commit 1e4eb1f53c83cbe07627c99e6e1f69a8eef1b501 Author: Yuri Victorovich AuthorDate: 2023-07-12 02:57:06 +0000 Commit: Yuri Victorovich CommitDate: 2023-07-12 03:21:05 +0000 science/{,py-}dftbplus: Update 22.2 → 23.1 Reported by: portscout --- science/dftbplus/Makefile | 7 +++---- science/dftbplus/distinfo | 12 +++++------- science/dftbplus/pkg-plist | 5 +++++ science/py-dftbplus/Makefile | 2 +- science/py-dftbplus/distinfo | 6 +++--- 5 files changed, 17 insertions(+), 15 deletions(-) diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index d2b29c52e03f..0654ff7eb91f 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,5 +1,5 @@ PORTNAME= dftbplus -DISTVERSION= 22.2 +DISTVERSION= 23.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -29,8 +29,7 @@ USE_GITHUB= yes GH_TUPLE= \ aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \ dftbplus:testparams:cd7536f:testparams/external/slakos/origin \ - dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \ - grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin + dftd4:dftd4:056491b:dftd4_dftd4/external/dftd4/origin TEST_TARGET= test @@ -67,7 +66,7 @@ MBD_LIB_DEPENDS= libmbd.so:science/libmbd MPIX_DESC= MPI (Message Passing Interface) support # the MPI option name causes failure in MPI_USES=mpi:openmpi MPIX_CMAKE_BOOL= WITH_MPI -MPIX_USES= mpi:openmpi +MPIX_USES= mpi:mpich MPIX_LIB_DEPENDS= libmpich.so:net/mpich \ libmpifx.so:net/mpifx \ libscalapack.so:math/scalapack \ diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo index 967a8ad38d9f..29a6cb8b1732 100644 --- a/science/dftbplus/distinfo +++ b/science/dftbplus/distinfo @@ -1,11 +1,9 @@ -TIMESTAMP = 1685904291 -SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df -SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024 +TIMESTAMP = 1689128954 +SHA256 (dftbplus-dftbplus-23.1_GH0.tar.gz) = e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345 +SIZE (dftbplus-dftbplus-23.1_GH0.tar.gz) = 5882282 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503 SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3 SIZE (dftbplus-testparams-cd7536f_GH0.tar.gz) = 24900261 -SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281abb035201ac46501e4968bd974 -SIZE (dftd4-dftd4-1189af7_GH0.tar.gz) = 221077 -SHA256 (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 5b898662131b6a5b976fd45138a6cc2eb87a83c90188bb77823d4014f30f8f57 -SIZE (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 57824 +SHA256 (dftd4-dftd4-056491b_GH0.tar.gz) = 49f2c03a6bf2ad524cf452ba5d210aef86307dd3750a5aa5ee9d2dab8c5f05d8 +SIZE (dftd4-dftd4-056491b_GH0.tar.gz) = 355267 diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist index 7a79fa133d70..c3644bc5c9b6 100644 --- a/science/dftbplus/pkg-plist +++ b/science/dftbplus/pkg-plist @@ -24,6 +24,7 @@ include/dftbplus/modfiles/dftbp_common_atomicrad.mod %%MPIX%%include/dftbplus/modfiles/dftbp_common_blacsenv.mod include/dftbplus/modfiles/dftbp_common_coherence.mod include/dftbplus/modfiles/dftbp_common_constants.mod +include/dftbplus/modfiles/dftbp_common_envcheck.mod include/dftbplus/modfiles/dftbp_common_environment.mod include/dftbplus/modfiles/dftbp_common_file.mod include/dftbplus/modfiles/dftbp_common_filesystem.mod @@ -113,6 +114,7 @@ include/dftbplus/modfiles/dftbp_dftbplus_elstattypes.mod include/dftbplus/modfiles/dftbp_dftbplus_forcetypes.mod include/dftbplus/modfiles/dftbp_dftbplus_hsdhelpers.mod include/dftbplus/modfiles/dftbp_dftbplus_initprogram.mod +include/dftbplus/modfiles/dftbp_dftbplus_input_fileaccess.mod include/dftbplus/modfiles/dftbp_dftbplus_input_geoopt.mod include/dftbplus/modfiles/dftbp_dftbplus_inputconversion.mod include/dftbplus/modfiles/dftbp_dftbplus_inputdata.mod @@ -150,6 +152,7 @@ include/dftbplus/modfiles/dftbp_extlibs_sdftd3.mod include/dftbplus/modfiles/dftbp_extlibs_tblite.mod include/dftbplus/modfiles/dftbp_extlibs_xmlf90.mod include/dftbplus/modfiles/dftbp_geoopt_conjgrad.mod +include/dftbplus/modfiles/dftbp_geoopt_deprecated_steepdesc.mod include/dftbplus/modfiles/dftbp_geoopt_filter.mod include/dftbplus/modfiles/dftbp_geoopt_fire.mod include/dftbplus/modfiles/dftbp_geoopt_gdiis.mod @@ -263,6 +266,8 @@ include/dftbplus/modfiles/dftbp_type_dynneighlist.mod include/dftbplus/modfiles/dftbp_type_integral.mod include/dftbplus/modfiles/dftbp_type_latpointiter.mod include/dftbplus/modfiles/dftbp_type_linkedlist.mod +include/dftbplus/modfiles/dftbp_type_linkedlistc0.mod +include/dftbplus/modfiles/dftbp_type_linkedlistc1.mod include/dftbplus/modfiles/dftbp_type_linkedlisti0.mod include/dftbplus/modfiles/dftbp_type_linkedlisti1.mod include/dftbplus/modfiles/dftbp_type_linkedlistlc0.mod diff --git a/science/py-dftbplus/Makefile b/science/py-dftbplus/Makefile index d6c8ea083b37..e4b1b46b67ce 100644 --- a/science/py-dftbplus/Makefile +++ b/science/py-dftbplus/Makefile @@ -1,5 +1,5 @@ PORTNAME= dftbplus -DISTVERSION= 22.2 +DISTVERSION= 23.1 CATEGORIES= science PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} diff --git a/science/py-dftbplus/distinfo b/science/py-dftbplus/distinfo index 1058ec0a8a67..b4c273cd3b50 100644 --- a/science/py-dftbplus/distinfo +++ b/science/py-dftbplus/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1685903491 -SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df -SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024 +TIMESTAMP = 1689131171 +SHA256 (dftbplus-dftbplus-23.1_GH0.tar.gz) = e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345 +SIZE (dftbplus-dftbplus-23.1_GH0.tar.gz) = 5882282