science/abinit: Update 9.6.2 → 9.8.4

Reported by:	portscout

4 files changed, 37 insertions, 68 deletions

diff --git a/science/abinit/Makefile b/science/abinit/Makefile
index 26f3e310280b..32b7beba5155 100644
--- a/science/abinit/Makefile
+++ b/science/abinit/Makefile
@@ -1,6 +1,5 @@
 PORTNAME=	abinit
-DISTVERSION=	9.6.2
-PORTREVISION=	3
+DISTVERSION=	9.8.4
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -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="${LDFLAGS}"	\
@@ -51,7 +50,7 @@ CONFIGURE_ENV=	CC_LDFLAGS="${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=	*
 
diff --git a/science/abinit/distinfo b/science/abinit/distinfo
index 2a6ff478e59d..cab8c15bb51f 100644
--- a/science/abinit/distinfo
+++ b/science/abinit/distinfo
@@ -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
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
index a8a5148e399e..cc74d5aac0e3 100644
--- 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
@@ -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;}
diff --git a/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
index f92ef919d312..a68cb06767cd 100644
--- a/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
+++ b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c
@@ -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;}