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science/abinit: Update 9.6.2 → 9.8.4
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Reported by:	portscout
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@yurivict
yurivict committed Jun 13, 2023
1 parent a47043a commit d4ca0a7
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Showing 4 changed files with 37 additions and 68 deletions.
7 changes: 3 additions & 4 deletions science/abinit/Makefile
View file
@@ -1,6 +1,5 @@
PORTNAME= abinit
DISTVERSION= 9.6.2
PORTREVISION= 3
DISTVERSION= 9.8.4
CATEGORIES= science

MAINTAINER= yuri@FreeBSD.org
Expand Down Expand Up @@ -36,7 +35,7 @@ USES= autoreconf:build blaslapack:netlib fortran gmake gnome localbase:ldflags
python:3.7+ shebangfix
USE_GITHUB= yes
USE_GNOME= libxml2
SHEBANG_FILES= config/scripts/* doc/tutorial/paral_gspw_assets/abinit.sub.*
SHEBANG_FILES= config/scripts/* doc/tutorial/paral_bandpw_assets/abinit.sub.*
SHEBANG_GLOB= *.py
GNU_CONFIGURE= yes
CONFIGURE_ENV= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" FC_LDFLAGS="${LDFLAGS}" \
Expand All @@ -51,7 +50,7 @@ CONFIGURE_ENV= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" FC_LDFLAGS="${LD
CONFIGURE_ARGS= --with-fft --with-libxc --with-libxml2 --with-netcdf \
--with-netcdf-fortran --with-wannier90 --with-xmlf90
FCFLAGS+= -ffree-line-length-none
TEST_TARGET= tests_abirules tests_buildsys
TEST_TARGET= tests_abirules tests_buildsys # Many tests print RuntimeError, https://github.com/abinit/abinit/issues/64
TEST_WRKSRC= ${WRKSRC}/abichecks
PORTDOCS= *

Expand Down
6 changes: 3 additions & 3 deletions science/abinit/distinfo
View file
@@ -1,3 +1,3 @@
TIMESTAMP = 1659120938
SHA256 (abinit-abinit-9.6.2_GH0.tar.gz) = 5fba537bac99f53ae02781f1f374247503241b80ce329dc51fe2e986b13198f0
SIZE (abinit-abinit-9.6.2_GH0.tar.gz) = 109189300
TIMESTAMP = 1686597792
SHA256 (abinit-abinit-9.8.4_GH0.tar.gz) = 1b981140cb837c22f037a5dc8ec9769c007517e972ba667396ee300e006f543d
SIZE (abinit-abinit-9.8.4_GH0.tar.gz) = 128443869
47 changes: 16 additions & 31 deletions science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c
View file
@@ -1,35 +1,20 @@
--- 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.orig 2023-04-24 13:01:07 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;
@@ -73,7 +73,7 @@ void xc_get_family_constants(int *xc_cst_family_unknow
*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;
*xc_cst_family_hyb_gga = XC_FAMILY_HYB_GGA;
*xc_cst_family_hyb_mgga = XC_FAMILY_HYB_MGGA;
-#if ( XC_MAJOR_VERSION > 5 )
+#if ( XC_MAJOR_VERSION > 6 )
/* ==== libXC v6.0 and later ==== */
*xc_cst_family_hyb_lda = XC_FAMILY_HYB_LDA;
#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
* ===============================================================
*/
@@ -364,7 +364,7 @@ void xc_func_set_grad_sig_threshold(XC(func_type) *xc_
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)
/* ==== Before libXC v6.0 ==== */
{int family; family=xc_family_from_id(func_id, NULL, NULL);
-#if ( XC_MAJOR_VERSION > 5 )
+#if ( XC_MAJOR_VERSION > 6 )
/* ==== libXC v6.0 and later ==== */
if (family==XC_FAMILY_HYB_GGA || family==XC_FAMILY_HYB_MGGA || family==XC_FAMILY_HYB_LDA)
{return 1;}
45 changes: 15 additions & 30 deletions science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
View file
@@ -1,35 +1,20 @@
--- shared/libpaw/src/libpaw_libxc.c.orig 2021-11-09 07:25:16 UTC
--- shared/libpaw/src/libpaw_libxc.c.orig 2023-04-24 13:01:07 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;
@@ -70,7 +70,7 @@ void libpaw_xc_get_family_constants(int *xc_cst_family
*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;
*xc_cst_family_hyb_gga = XC_FAMILY_HYB_GGA;
*xc_cst_family_hyb_mgga = XC_FAMILY_HYB_MGGA;
-#if ( XC_MAJOR_VERSION > 5 )
+#if ( XC_MAJOR_VERSION > 6 )
/* ==== libXC v6.0 and later ==== */
*xc_cst_family_hyb_lda = XC_FAMILY_HYB_LDA;
#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
* ===============================================================
@@ -312,7 +312,7 @@ void libpaw_xc_func_set_sig_threshold(XC(func_type) *x
*/
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)
{int family; family=xc_family_from_id(func_id, NULL, NULL);
-#if ( XC_MAJOR_VERSION > 5 )
+#if ( XC_MAJOR_VERSION > 6 )
/* ==== libXC v6.0 and later ==== */
if (family==XC_FAMILY_HYB_GGA || family==XC_FAMILY_HYB_MGGA || family==XC_FAMILY_HYB_LDA)
{return 1;}

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