science/py-pyscf: Update 2.1.1 → 2.2.0

Reported by:	portscout

4 files changed, 5 insertions, 74 deletions

diff --git a/science/py-pyscf/Makefile b/science/py-pyscf/Makefile
index 15b617347fe5..fc3c35934d23 100644
--- a/science/py-pyscf/Makefile
+++ b/science/py-pyscf/Makefile
@@ -1,6 +1,6 @@
 PORTNAME=	pyscf
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2.1.1
+DISTVERSION=	2.2.0
 CATEGORIES=	science python
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
@@ -22,7 +22,7 @@ LIB_DEPENDS=	libcint.so:science/libcint \
 		libxcfun.so:science/xcfun
 RUN_DEPENDS=	${PY_DEPENDS}
 
-USES=		fortran blaslapack:openblas compiler:c++11-lang python
+USES=		fortran blaslapack:openblas compiler:c++11-lang python:3.6+
 USE_PYTHON=	distutils autoplist pytest # 3818 warnings, 57 errors in tests, see https://github.com/pyscf/pyscf/issues/1536
 USE_GITHUB=	yes
 
diff --git a/science/py-pyscf/distinfo b/science/py-pyscf/distinfo
index 5bff06f258b2..517392b307ea 100644
--- a/science/py-pyscf/distinfo
+++ b/science/py-pyscf/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1670658450
-SHA256 (pyscf-pyscf-v2.1.1_GH0.tar.gz) = 814240aa73f57ba96aee8264e3914c09f96ebdce1e42784da4b5e9a474ecb280
-SIZE (pyscf-pyscf-v2.1.1_GH0.tar.gz) = 10896271
+TIMESTAMP = 1679117766
+SHA256 (pyscf-pyscf-v2.2.0_GH0.tar.gz) = c02deddbed7d1c8f175800eb6ce1bd445cf48c5399b7aefa1c2be3978ecaa023
+SIZE (pyscf-pyscf-v2.2.0_GH0.tar.gz) = 10955385
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
deleted file mode 100644
index dbcee618bce5..000000000000
--- a/science/py-pyscf/files/patch-pyscf_lib_dft_libxc__itrf.c
+++ /dev/null
@@ -1,56 +0,0 @@
---- 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];
-                                 }
diff --git a/science/py-pyscf/files/patch-pyscf_lib_gto_ft__ao.c b/science/py-pyscf/files/patch-pyscf_lib_gto_ft__ao.c
deleted file mode 100644
index 1d2f9c022ac4..000000000000
--- a/science/py-pyscf/files/patch-pyscf_lib_gto_ft__ao.c
+++ /dev/null
@@ -1,13 +0,0 @@
-- wprkaropund for compilation failure on armv7
-- #include <stdint.h> for int8_t, see https://github.com/pyscf/pyscf/issues/1535
-
---- pyscf/lib/gto/ft_ao.c.orig	2022-12-10 07:40:03 UTC
-+++ pyscf/lib/gto/ft_ao.c
-@@ -44,6 +44,7 @@
- 
- #include <stdlib.h>
- #include <stdio.h>
-+#include <stdint.h>
- #include <math.h>
- #include <assert.h>
- #include <complex.h>