From owner-dev-commits-ports-main@freebsd.org Thu Aug 5 17:09:46 2021 Return-Path: Delivered-To: dev-commits-ports-main@mailman.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.nyi.freebsd.org (Postfix) with ESMTP id A7AEE666C45; Thu, 5 Aug 2021 17:09:46 +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 4GgZpy4D7xz3PSq; Thu, 5 Aug 2021 17:09:46 +0000 (UTC) (envelope-from git@FreeBSD.org) 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 785DE1E212; Thu, 5 Aug 2021 17:09:46 +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 175H9kVM022596; Thu, 5 Aug 2021 17:09:46 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 175H9k5t022595; Thu, 5 Aug 2021 17:09:46 GMT (envelope-from git) Date: Thu, 5 Aug 2021 17:09:46 GMT Message-Id: <202108051709.175H9k5t022595@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: 16c113615863 - main - science/py-hiphive: New port: High-order force constants for the masses 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: 16c1136158631c2187f50243cd72a7d196975bf0 Auto-Submitted: auto-generated X-BeenThere: dev-commits-ports-main@freebsd.org X-Mailman-Version: 2.1.34 Precedence: list List-Id: Commits to the main branch of the FreeBSD ports repository List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Thu, 05 Aug 2021 17:09:46 -0000 The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=16c1136158631c2187f50243cd72a7d196975bf0 commit 16c1136158631c2187f50243cd72a7d196975bf0 Author: Yuri Victorovich AuthorDate: 2021-08-05 07:14:15 +0000 Commit: Yuri Victorovich CommitDate: 2021-08-05 16:51:46 +0000 science/py-hiphive: New port: High-order force constants for the masses --- science/Makefile | 1 + science/py-hiphive/Makefile | 26 ++++++++++++++++++++++++++ science/py-hiphive/distinfo | 3 +++ science/py-hiphive/pkg-descr | 7 +++++++ 4 files changed, 37 insertions(+) diff --git a/science/Makefile b/science/Makefile index 93c7e6994ad9..3877c60b1aae 100644 --- a/science/Makefile +++ b/science/Makefile @@ -250,6 +250,7 @@ SUBDIR += py-gsd SUBDIR += py-h5json SUBDIR += py-h5py + SUBDIR += py-hiphive SUBDIR += py-inequality SUBDIR += py-jupyter_jsmol SUBDIR += py-kim-query diff --git a/science/py-hiphive/Makefile b/science/py-hiphive/Makefile new file mode 100644 index 000000000000..92b0b7e38204 --- /dev/null +++ b/science/py-hiphive/Makefile @@ -0,0 +1,26 @@ +PORTNAME= hiphive +DISTVERSION= 0.7.1 +CATEGORIES= science python +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= High-order force constants for the masses + +LICENSE= MIT + +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numba>0:devel/py-numba@${PY_FLAVOR} \ + ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}scipy>=1.0:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scikit-learn>0:science/py-scikit-learn@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spglib>0:science/py-spglib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}sympy>=1.1:math/py-sympy@${PY_FLAVOR} + +USES= python:3.6+ +USE_PYTHON= distutils autoplist + +NO_ARCH= yes + +.include diff --git a/science/py-hiphive/distinfo b/science/py-hiphive/distinfo new file mode 100644 index 000000000000..b2891fdeb975 --- /dev/null +++ b/science/py-hiphive/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1628138471 +SHA256 (hiphive-0.7.1.tar.gz) = 4374ebc778439475d16e4b2100f4f808066a57181cc9943fbf1e44d421fabad9 +SIZE (hiphive-0.7.1.tar.gz) = 84102 diff --git a/science/py-hiphive/pkg-descr b/science/py-hiphive/pkg-descr new file mode 100644 index 000000000000..dae73c719f8b --- /dev/null +++ b/science/py-hiphive/pkg-descr @@ -0,0 +1,7 @@ +hiPhive is a tool for efficiently extracting high-order force constants from +atomistic simulations, most commonly density functional theory calculations. +It has been implemented in the form of a Python library, which allows it to be +readily integrated with many first-principles codes and analysis tools +accessible in Python. + +WWW: https://hiphive.materialsmodeling.org/