From nobody Thu Dec 8 11:11:32 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 4NSWgS5YcCz4jBq5; Thu, 8 Dec 2022 11:11:32 +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 4NSWgS4xtdz4LVP; Thu, 8 Dec 2022 11:11:32 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1670497892; 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=hZoieOXhnYo+i4qFFyipf3ViqsnnQbwqsn9zJnNhY9U=; b=XOkqL2uu4BM5/HvkXJxx53Sf0vfrrv8bH5ogCMZnSNaWUuXPWm9FVT0Zp2zFeKP4J7h/xo XcMwNaBZUu3Z+3FaE2rYNXlixNDb56I2kTcFxOLWpRSUJKiztf+YryVsZWyziFNraPzopg BOEllww2nQpiNU/nJu0hdxCkSTn+JoXMn6kAHRYdTIG30srS6PooFnUY9qrD5UKzCdotOv 3h9CmgqQ/l87DDeXysbts2Ei3zLMooY/aIyh09W+GYzPuO6qTkmarrjVQLP2KKbbWQrX9O B3td4B2ubixn68nOoFb/IzxWYPaLI9yTkfAtkwxMiYLWIzEWtoZY0IP247c2Ig== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1670497892; 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=hZoieOXhnYo+i4qFFyipf3ViqsnnQbwqsn9zJnNhY9U=; b=hs4AcWyZE2+EWk87C0d3I/T3/u2i20EgSlryf28pxDCxiXvMwve7WoiLI4UseP03pNeuA3 sSdxcY2J1IBzMDTK/nxyijYG1pxGXuUNwAbP6PxHdzGQnLGraG9ldKD/qUoSvOTzGEvb6e niK/C7PkH6PDYShcD/10q9kOSgSq3ekh32GJ+KAL/aINzJQJhnlciVGA+LBixVo7ejvhcE sWi4dmgVEjUS7vv94WN3LC3BWU7RftbQllOI8Z9m2bFcJpe5GJSBAm8lu1KLHKcNMAW+ly FGOHxYJL+iuYOWnGmB0UAT0E6xDUbMBTNQe+D1f7W3OJMmuuRFt8+EGN98uwiQ== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1670497892; a=rsa-sha256; cv=none; b=r25FWv2BmVpY7NH+7fU9OwpZU1TCrgc47C8far9UwR5jPeA9AeLYmzmGBCpz/lYAKh1gs/ RaHIbz/2QCNRPAzZWVYOr6ohgF7CFhsCMrRGi21kkawun7JnG7TSJY777a6HXzbrzidnWh g+hQPOoAzhoJ3omBOpD5RqA1/i5gBaqnT2F1Qgx5TXRPjz09WIMOAT6sZxX2gip85IzUBZ HLxMMJFQZtv7B7tU+WOQNTUUQ5zosLzaK8S5syL8Dh40v+SSZMpeWncxxNYWKTAX0YmW98 znWWOvBZ6zBQ2+8qjB8pEFbqtuQPOgPC9/zqEMjI58HADsXYOCMpYncNfUw2Jg== 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 4NSWgS42g3ztM4; Thu, 8 Dec 2022 11:11:32 +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 2B8BBW9R039564; Thu, 8 Dec 2022 11:11:32 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2B8BBWJp039563; Thu, 8 Dec 2022 11:11:32 GMT (envelope-from git) Date: Thu, 8 Dec 2022 11:11:32 GMT Message-Id: <202212081111.2B8BBWJp039563@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: b6381ec4095f - main - science/py-optking: New port: Python version of the PSI4 geometry optimization program by R.A. King 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: b6381ec4095f08e3e87ba24f6df04ddac9969c53 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=b6381ec4095f08e3e87ba24f6df04ddac9969c53 commit b6381ec4095f08e3e87ba24f6df04ddac9969c53 Author: Yuri Victorovich AuthorDate: 2022-12-08 11:08:26 +0000 Commit: Yuri Victorovich CommitDate: 2022-12-08 11:11:24 +0000 science/py-optking: New port: Python version of the PSI4 geometry optimization program by R.A. King --- science/Makefile | 1 + science/py-optking/Makefile | 27 +++++++++++++++++++++++++++ science/py-optking/distinfo | 3 +++ science/py-optking/pkg-descr | 6 ++++++ 4 files changed, 37 insertions(+) diff --git a/science/Makefile b/science/Makefile index 7e79d121dffb..c06712b45327 100644 --- a/science/Makefile +++ b/science/Makefile @@ -361,6 +361,7 @@ SUBDIR += py-oddt SUBDIR += py-openbabel SUBDIR += py-openpiv + SUBDIR += py-optking SUBDIR += py-paida SUBDIR += py-paramz SUBDIR += py-penaltymodel diff --git a/science/py-optking/Makefile b/science/py-optking/Makefile new file mode 100644 index 000000000000..0a5c2740691b --- /dev/null +++ b/science/py-optking/Makefile @@ -0,0 +1,27 @@ +PORTNAME= optking +DISTVERSION= 0.2.1 +CATEGORIES= science python # chemistry +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Python version of the PSI4 geometry optimization program by R.A. King +WWW= https://github.com/psi-rking/optking + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}msgpack>=1.0:devel/py-msgpack@${PY_FLAVOR} \ + ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.20.0:science/py-qcelemental@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}qcengine>=0.20.0:science/py-qcengine@${PY_FLAVOR} +TEST_DEPENDS= dftd3:science/dftd3 + +USES= python:3.6+ +USE_PYTHON= distutils autoplist pytest # some tests fail + +USE_GITHUB= yes +GH_ACCOUNT= psi-rking + +NO_ARCH= yes + +.include diff --git a/science/py-optking/distinfo b/science/py-optking/distinfo new file mode 100644 index 000000000000..930a7ce1ed42 --- /dev/null +++ b/science/py-optking/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1670488783 +SHA256 (psi-rking-optking-0.2.1_GH0.tar.gz) = 1076af33946f071edd86baf0d359b153c37bce54b6c143d286ba5559632c50b5 +SIZE (psi-rking-optking-0.2.1_GH0.tar.gz) = 278667 diff --git a/science/py-optking/pkg-descr b/science/py-optking/pkg-descr new file mode 100644 index 000000000000..93481046f101 --- /dev/null +++ b/science/py-optking/pkg-descr @@ -0,0 +1,6 @@ +optking (also known as pyoptking) is a rewrite of the c++ optking module in +psi4.This rewrite was undertaken to enable future development and for use with +recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is +focused on optimization of molecular geometries: finding minima, transition +states, and reaction paths. Current work is focused especially on expanding +the reaction path methods.