From nobody Wed Oct 26 17:58:34 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 4MyGky48Wrz4gp00; Wed, 26 Oct 2022 17:58:34 +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 4MyGky3kpGz3mBF; Wed, 26 Oct 2022 17:58:34 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1666807114; 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=zFhYo6YOZ5H31ql8gXb7pmUJ5HBV55uir75ZWKdHpqA=; b=d5ESf0LH2qrpcTT9O1d4/nlQogoFz3JKKgGgmypdwmzVjc8NU+2v+rwcOg976h+qT0mp1Q UkpkIEG7s1ZcKWNcdW3DZKVfZAUH/mGWgarhJYebSfl/38lqDpENvGkjtA1Vt9flj7q4UP ssSzLZ+/1G+QxPLWsbSPMeb9cbafYmqM4mzydJQGfEs+SAWtJzBymKm1I46UTJJ62Z7d0h joZ+1/rGX16h8tuzkdO0da+RHVcFyGkwnMAyvmKHw3cU69puEX+kspVLp2LNrn7VyTZ/y9 ckgBg3qbvAItQXqsF0gEQjWZZE3r5TrJTzZw6rEJWi8qM0DSecUe7GYTb0pBUA== 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 4MyGky2qrGzRfC; Wed, 26 Oct 2022 17:58:34 +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 29QHwYrZ083174; Wed, 26 Oct 2022 17:58:34 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 29QHwYvd083173; Wed, 26 Oct 2022 17:58:34 GMT (envelope-from git) Date: Wed, 26 Oct 2022 17:58:34 GMT Message-Id: <202210261758.29QHwYvd083173@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Thierry Thomas Subject: git: b8c5f27e68c6 - main - science/py-pyscf: chase libXC6 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: thierry X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: b8c5f27e68c6724bddd0a6b50b3d40c454e24a44 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1666807114; 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=zFhYo6YOZ5H31ql8gXb7pmUJ5HBV55uir75ZWKdHpqA=; b=ykXcltpBUeBeGKQCg0JS8oQdPe8qPoIqOFCr5vQNt7MK7NeUxtOtHO+HWqwrZQ6J5rv55S PkghphqZjpYw/jI6X6MinkAjm6MtkjeVa7ZON+LsCaE5U3BLcmqquZkhdBZDwCGjeqTYuh 7/dVSb2RPWhySUCuAVqqdRhDwIUamj1lHnPWprZShcOjBz8XT/OGATWh1teQUrUcq3Gbqf DbOwT3Bh6tMn+fKSJoKYVx8Ri+klkNKXqv21zipaRlsp5bWhn1UX8L6cHplw0B8vsIk1n8 UPNYImrbRWKcy4JLlSpgmLWcE4Pn2OC40GmOz+Ixcl+FViZU7vZBedXrBKjf5w== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1666807114; a=rsa-sha256; cv=none; b=xMx+zvMZBIjOX7Pu8lIDpfm1XU7EgNZpG5RB5QAfRZt5OIbFizv4RoQqanm1I7zYuvccU2 YU7Y5rOYQSCIMzbHNa7od0ESTOzNRQKok0zJamT0J/CUtOdztyoJMve3taVJ9xSFOrfBoj QI+kwJJt5BV8wjKJ3Kfy7tu0mvmfg3AnBUDp3FlvN53TlJZNhimtQqYhXlLtxSRjiPtloN mq1iEmbxoAsRfVOZbx6b9HqeEgmjs43hcsK57HchA8DOkbzyu9iouIyKO5M4/+YB0fTeuD cPepIPJ26RzS+6Y8inmczVv1hZ4Z/ZtesfC0z+iuOvMfWXnWtbWhUXVKAdd6zQ== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by thierry: URL: https://cgit.FreeBSD.org/ports/commit/?id=b8c5f27e68c6724bddd0a6b50b3d40c454e24a44 commit b8c5f27e68c6724bddd0a6b50b3d40c454e24a44 Author: Thierry Thomas AuthorDate: 2022-10-25 16:39:59 +0000 Commit: Thierry Thomas CommitDate: 2022-10-26 17:58:26 +0000 science/py-pyscf: chase libXC6 Patch from . PR: 267360 Approved by: yuri (maintainer) --- science/py-pyscf/Makefile | 3 +- .../files/patch-pyscf_lib_dft_libxc__itrf.c | 56 ++++++++++++++++++++++ 2 files changed, 58 insertions(+), 1 deletion(-) diff --git a/science/py-pyscf/Makefile b/science/py-pyscf/Makefile index 887bcf8b4a41..10025fc36f73 100644 --- a/science/py-pyscf/Makefile +++ b/science/py-pyscf/Makefile @@ -1,12 +1,13 @@ PORTNAME= pyscf DISTVERSIONPREFIX= v DISTVERSION= 2.1.0 +PORTREVISION= 1 CATEGORIES= science python PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Python module for quantum chemistry -WWW= https://www.pymol.org/ +WWW= https://pypi.org/project/pyscf/ LICENSE= BSD2CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE diff --git a/science/py-pyscf/files/patch-pyscf_lib_dft_libxc__itrf.c b/science/py-pyscf/files/patch-pyscf_lib_dft_libxc__itrf.c new file mode 100644 index 000000000000..dbcee618bce5 --- /dev/null +++ b/science/py-pyscf/files/patch-pyscf_lib_dft_libxc__itrf.c @@ -0,0 +1,56 @@ +--- pyscf/lib/dft/libxc_itrf.c.orig 2022-09-03 00:05:50 UTC ++++ pyscf/lib/dft/libxc_itrf.c +@@ -453,7 +453,7 @@ int LIBXC_is_hybrid(int xc_id) + raise_error -1; + } + +-#if XC_MAJOR_VERSION < 6 ++#if XC_MAJOR_VERSION <= 6 + switch(func.info->family) + { + #ifdef XC_FAMILY_HYB_LDA +@@ -483,7 +483,7 @@ double LIBXC_hybrid_coeff(int xc_id) + raise_error 0.0; + } + +-#if XC_MAJOR_VERSION < 6 ++#if XC_MAJOR_VERSION <= 6 + switch(func.info->family) + { + #ifdef XC_FAMILY_HYB_LDA +@@ -530,7 +530,7 @@ void LIBXC_rsh_coeff(int xc_id, double *rsh_pars) { + rsh_pars[1] = 0.0; + rsh_pars[2] = 0.0; + +-#if XC_MAJOR_VERSION < 6 ++#if XC_MAJOR_VERSION <= 6 + XC(hyb_cam_coef)(&func, &rsh_pars[0], &rsh_pars[1], &rsh_pars[2]); + #else + switch(xc_hyb_type(&func)) { +@@ -548,7 +548,7 @@ int LIBXC_is_cam_rsh(int xc_id) { + fprintf(stderr, "XC functional %d not found\n", xc_id); + raise_error -1; + } +-#if XC_MAJOR_VERSION < 6 ++#if XC_MAJOR_VERSION <= 6 + int is_cam = func.info->flags & XC_FLAGS_HYB_CAM; + #else + int is_cam = (xc_hyb_type(&func) == XC_HYB_CAM); +@@ -793,7 +793,7 @@ void LIBXC_eval_xc(int nfn, int *fn_id, double *fac, d + // set the range-separated parameter + if (omega[i] != 0) { + // skip if func is not a RSH functional +-#if XC_MAJOR_VERSION < 6 ++#if XC_MAJOR_VERSION <= 6 + if (func.cam_omega != 0) { + func.cam_omega = omega[i]; + } +@@ -805,7 +805,7 @@ void LIBXC_eval_xc(int nfn, int *fn_id, double *fac, d + // Recursively set the sub-functionals if they are RSH + // functionals + for (j = 0; j < func.n_func_aux; j++) { +-#if XC_MAJOR_VERSION < 6 ++#if XC_MAJOR_VERSION <= 6 + if (func.func_aux[j]->cam_omega != 0) { + func.func_aux[j]->cam_omega = omega[i]; + }