Date: Sat, 18 Mar 2023 07:52:22 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: ca2c88179a97 - main - =?utf-8?Q?science/py-pyscf:=20Update=202.1.1=20=E2=86=92=202.2.0?= Message-ID: <202303180752.32I7qML9085754@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=ca2c88179a97afee007ceb9673a7a77602c12af6 commit ca2c88179a97afee007ceb9673a7a77602c12af6 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2023-03-18 07:51:50 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2023-03-18 07:52:18 +0000 science/py-pyscf: Update 2.1.1 → 2.2.0 Reported by: portscout --- science/py-pyscf/Makefile | 4 +- science/py-pyscf/distinfo | 6 +-- .../files/patch-pyscf_lib_dft_libxc__itrf.c | 56 ---------------------- .../py-pyscf/files/patch-pyscf_lib_gto_ft__ao.c | 13 ----- 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>
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