From owner-dev-commits-ports-main@freebsd.org Sat Jun 5 20:01:51 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 0FB0A649586; Sat, 5 Jun 2021 20:01:51 +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 4Fy9Wf6tn0z3sGK; Sat, 5 Jun 2021 20:01:50 +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 D5C4016B94; Sat, 5 Jun 2021 20:01:50 +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 155K1oV2088665; Sat, 5 Jun 2021 20:01:50 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 155K1obw088664; Sat, 5 Jun 2021 20:01:50 GMT (envelope-from git) Date: Sat, 5 Jun 2021 20:01:50 GMT Message-Id: <202106052001.155K1obw088664@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: 05a1e2cb1bbf - main - science/xcfun: New port: Exchange-correlation functionals with arbitrary-order derivatives 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: 05a1e2cb1bbf02a3d25e465f53a6b27794e70630 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: Sat, 05 Jun 2021 20:01:51 -0000 The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=05a1e2cb1bbf02a3d25e465f53a6b27794e70630 commit 05a1e2cb1bbf02a3d25e465f53a6b27794e70630 Author: Yuri Victorovich AuthorDate: 2021-06-05 19:33:21 +0000 Commit: Yuri Victorovich CommitDate: 2021-06-05 20:01:38 +0000 science/xcfun: New port: Exchange-correlation functionals with arbitrary-order derivatives --- science/Makefile | 1 + science/xcfun/Makefile | 19 +++++++++++++++++++ science/xcfun/distinfo | 3 +++ science/xcfun/pkg-descr | 7 +++++++ science/xcfun/pkg-plist | 33 +++++++++++++++++++++++++++++++++ 5 files changed, 63 insertions(+) diff --git a/science/Makefile b/science/Makefile index e0c5545b0e69..66209aa09188 100644 --- a/science/Makefile +++ b/science/Makefile @@ -352,6 +352,7 @@ SUBDIR += wannier90 SUBDIR += wwplot SUBDIR += wxmacmolplt + SUBDIR += xcfun SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xtb diff --git a/science/xcfun/Makefile b/science/xcfun/Makefile new file mode 100644 index 000000000000..dc426993fba2 --- /dev/null +++ b/science/xcfun/Makefile @@ -0,0 +1,19 @@ +PORTNAME= xcfun +DISTVERSIONPREFIX= v +DISTVERSION= v2.1.1-1 +DISTVERSIONSUFFIX= -gf87ca0e +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Exchange-correlation functionals with arbitrary-order derivatives + +LICENSE= MPL20 +LICENSE_FILE= ${WRKSRC}/LICENSE.md + +USES= cmake +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= dftlibs + +.include diff --git a/science/xcfun/distinfo b/science/xcfun/distinfo new file mode 100644 index 000000000000..0ac12da7bc9c --- /dev/null +++ b/science/xcfun/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1622919937 +SHA256 (dftlibs-xcfun-vv2.1.1-1-gf87ca0e_GH0.tar.gz) = a2fd406cd2e49b0a1e16539262c9c6aebeacbc120d1fa24b61bb4db8bfa19cd7 +SIZE (dftlibs-xcfun-vv2.1.1-1-gf87ca0e_GH0.tar.gz) = 175579 diff --git a/science/xcfun/pkg-descr b/science/xcfun/pkg-descr new file mode 100644 index 000000000000..7463ff10b434 --- /dev/null +++ b/science/xcfun/pkg-descr @@ -0,0 +1,7 @@ +XCFun is a library of exchange-correlation (XC) functionals to be used in +density-functional theory (DFT) codes. XCFun follows a unique implementation +strategy which enables the computation of derivatives of the XC functional +kernel up to arbitrary order. It does so by relying on forward-mode automatic +differentiation. + +WWW: https://xcfun.readthedocs.io/en/latest/ diff --git a/science/xcfun/pkg-plist b/science/xcfun/pkg-plist new file mode 100644 index 000000000000..26c8d9527622 --- /dev/null +++ b/science/xcfun/pkg-plist @@ -0,0 +1,33 @@ +include/XCFun/XCFunExport.h +include/XCFun/XCFunctional.hpp +include/XCFun/config.hpp +include/XCFun/densvars.hpp +include/XCFun/functional.hpp +include/XCFun/functionals/SCAN_like_eps.hpp +include/XCFun/functionals/b97c.hpp +include/XCFun/functionals/b97x.hpp +include/XCFun/functionals/b97xc.hpp +include/XCFun/functionals/constants.hpp +include/XCFun/functionals/list_of_functionals.hpp +include/XCFun/functionals/m0xy_fun.hpp +include/XCFun/functionals/pbec_eps.hpp +include/XCFun/functionals/pbex.hpp +include/XCFun/functionals/pw92eps.hpp +include/XCFun/functionals/pw9xx.hpp +include/XCFun/functionals/pz81c.hpp +include/XCFun/functionals/revtpssc_eps.hpp +include/XCFun/functionals/revtpssx_eps.hpp +include/XCFun/functionals/slater.hpp +include/XCFun/functionals/tpssc_eps.hpp +include/XCFun/functionals/tpssx_eps.hpp +include/XCFun/functionals/vwn.hpp +include/XCFun/specmath.hpp +include/XCFun/xcfun.f90 +include/XCFun/xcfun.h +include/XCFun/xcint.hpp +lib/libxcfun.so +lib/libxcfun.so.2 +share/cmake/XCFun/XCFunConfig.cmake +share/cmake/XCFun/XCFunConfigVersion.cmake +share/cmake/XCFun/XCFunTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/XCFun/XCFunTargets.cmake