Attachment 237645 Details for Bug 267357 – Fix with libXC 6.0.0

[patch] Fix with libXC 6.0.0

science_abinit.diff (text/plain), 4.48 KB, created by Thierry Thomas on 2022-10-26 10:05:36 UTC

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Creator: Thierry Thomas

Created: 2022-10-26 10:05:36 UTC

Size: 4.48 KB

patch

obsolete

>From 26d174a34ef016d60d01ce41e9918970f1c0f0a2 Mon Sep 17 00:00:00 2001
>From: Thierry Thomas <thierry@FreeBSD.org>
>Date: Mon, 24 Oct 2022 19:01:55 +0200
>Subject: [PATCH 3/5] science/abinit: fix with libXC 6.0.0
>
>See <https://github.com/abinit/abinit/issues/55#issuecomment-1288757862>.
>
>Note: this is fixed in soon-to-come ABINITv9.8. This patch is just in case
>libXC is committed before.
>---
> science/abinit/Makefile                       |  1 +
> ...common_src_33__xc__lowlevel_libxc__tools.c | 35 +++++++++++++++++++
> .../patch-shared_libpaw_src_libpaw__libxc.c   | 35 +++++++++++++++++++
> 3 files changed, 71 insertions(+)
> create mode 100644 science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c
> create mode 100644 science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
>
>diff --git a/science/abinit/Makefile b/science/abinit/Makefile
>index ee08d0408c99..451d43bd23ae 100644
>--- a/science/abinit/Makefile
>+++ b/science/abinit/Makefile
>@@ -1,5 +1,6 @@
> PORTNAME=	abinit
> DISTVERSION=	9.6.2
>+PORTREVISION=	1
> CATEGORIES=	science
> 
> MAINTAINER=	yuri@FreeBSD.org
>diff --git a/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c b/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c
>new file mode 100644
>index 000000000000..a8a5148e399e
>--- /dev/null
>+++ b/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c
>@@ -0,0 +1,35 @@
>+--- shared/common/src/33_xc_lowlevel/libxc_tools.c.orig	2021-11-09 07:25:16 UTC
>++++ shared/common/src/33_xc_lowlevel/libxc_tools.c
>+@@ -70,8 +70,8 @@ void xc_get_family_constants(int *xc_cst_family_unknow
>+  *xc_cst_family_mgga     = XC_FAMILY_MGGA;
>+  *xc_cst_family_lca      = XC_FAMILY_LCA;
>+  *xc_cst_family_oep      = XC_FAMILY_OEP;
>+-#if ( XC_MAJOR_VERSION > 5 ) 
>+-/* ==== libXC v6.0 and later ==== */
>++#if ( XC_MAJOR_VERSION > 6 ) 
>++/* ==== After libXC v6.0 ==== */
>+  *xc_cst_family_hyb_gga  = -11;
>+  *xc_cst_family_hyb_mgga = -11;
>+ #else
>+@@ -137,8 +137,8 @@ void xc_get_hybrid_constants(int *xc_cst_hyb_none,
>+ 							 int *xc_cst_hyb_double_hybrid,
>+ 							 int *xc_cst_hyb_mixture)
>+ {
>+-#if ( XC_MAJOR_VERSION > 5 ) 
>+-/* ==== libXC v6.0 and later ==== */
>++#if ( XC_MAJOR_VERSION > 6 ) 
>++/* ==== After libXC v6.0 ==== */
>+  *xc_cst_hyb_none          = XC_HYB_NONE;
>+  *xc_cst_hyb_fock          = XC_HYB_FOCK;
>+  *xc_cst_hyb_pt2           = XC_HYB_PT2;
>+@@ -348,8 +348,8 @@ void xc_func_set_density_threshold(XC(func_type) *xc_f
>+  * ===============================================================
>+  */
>+ int xc_func_is_hybrid_from_id(int func_id)
>+-#if ( XC_MAJOR_VERSION > 5 ) 
>+-/* ==== libXC v6.0 and later ==== */
>++#if ( XC_MAJOR_VERSION > 6 ) 
>++/* ==== After libXC v6.0 ==== */
>+  {xc_func_type func; int result=0;
>+   if(xc_func_init(&func,func_id,XC_UNPOLARIZED)==0)
>+     {if (func.hyb_number_terms>0)
>diff --git a/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
>new file mode 100644
>index 000000000000..f92ef919d312
>--- /dev/null
>+++ b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
>@@ -0,0 +1,35 @@
>+--- shared/libpaw/src/libpaw_libxc.c.orig	2021-11-09 07:25:16 UTC
>++++ shared/libpaw/src/libpaw_libxc.c
>+@@ -67,8 +67,8 @@ void libpaw_xc_get_family_constants(int *xc_cst_family
>+  *xc_cst_family_mgga     = XC_FAMILY_MGGA;
>+  *xc_cst_family_lca      = XC_FAMILY_LCA;
>+  *xc_cst_family_oep      = XC_FAMILY_OEP;
>+-#if ( XC_MAJOR_VERSION > 5 ) 
>+-/* ==== libXC v6.0 and later ==== */
>++#if ( XC_MAJOR_VERSION > 6 ) 
>++/* ==== After libXC v6.0 ==== */
>+  *xc_cst_family_hyb_gga  = -11;
>+  *xc_cst_family_hyb_mgga = -11;
>+ #else
>+@@ -134,8 +134,8 @@ void libpaw_xc_get_hybrid_constants(int *xc_cst_hyb_no
>+ 									int *xc_cst_hyb_double_hybrid,
>+ 									int *xc_cst_hyb_mixture)
>+ {
>+-#if ( XC_MAJOR_VERSION > 5 ) 
>+-/* ==== libXC v6.0 and later ==== */
>++#if ( XC_MAJOR_VERSION > 6 ) 
>++/* ==== After libXC v6.0 ==== */
>+  *xc_cst_hyb_none          = XC_HYB_NONE;
>+  *xc_cst_hyb_fock          = XC_HYB_FOCK;
>+  *xc_cst_hyb_pt2           = XC_HYB_PT2;
>+@@ -345,8 +345,8 @@ void libpaw_xc_func_set_density_threshold(XC(func_type
>+  * ===============================================================
>+  */
>+ int libpaw_xc_func_is_hybrid_from_id(int func_id)
>+-#if ( XC_MAJOR_VERSION > 5 ) 
>+-/* ==== libXC v6.0 and later ==== */
>++#if ( XC_MAJOR_VERSION > 6 ) 
>++/* ==== After libXC v6.0 ==== */
>+  {xc_func_type func; int result=0;
>+   if(xc_func_init(&func,func_id,XC_UNPOLARIZED)==0)
>+     {if (func.hyb_number_terms>0)
>-- 
>2.38.0
>

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Attachments on bug 267357: 237645