git: 3927f14a234f - main - science/py-icet: update 3.1 → 3.2

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=3927f14a234f2f52595a9f201623a923c07764fd

commit 3927f14a234f2f52595a9f201623a923c07764fd
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2025-10-29 03:04:21 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2025-10-29 03:42:25 +0000

    science/py-icet: update 3.1 → 3.2
---
 science/py-icet/Makefile                   | 13 ++++++++-----
 science/py-icet/distinfo                   |  6 +++---
 science/py-icet/files/patch-pyproject.toml | 11 ++++++++++-
 3 files changed, 21 insertions(+), 9 deletions(-)

diff --git a/science/py-icet/Makefile b/science/py-icet/Makefile
index 2a01864fa3b9..9797bd59dace 100644
--- a/science/py-icet/Makefile
+++ b/science/py-icet/Makefile
@@ -1,5 +1,5 @@
 PORTNAME=	icet
-DISTVERSION=	3.1
+DISTVERSION=	3.2
 CATEGORIES=	science # chemistry, physics
 #MASTER_SITES=	PYPI # no tests
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
@@ -16,10 +16,10 @@ BUILD_DEPENDS=	${PY_SETUPTOOLS} \
 		${PYTHON_PKGNAMEPREFIX}pybind11>0:devel/py-pybind11@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR}
 RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
-		${PYTHON_PKGNAMEPREFIX}numba>0:devel/py-numba@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}numba>=0.55:devel/py-numba@${PY_FLAVOR} \
 		${PYNUMPY} \
 		${PYTHON_PKGNAMEPREFIX}pandas>=0.23:math/py-pandas@${PY_FLAVOR} \
-		${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}scipy>=1.0.0:science/py-scipy@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}spglib>=1.12.0:science/py-spglib@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}trainstation>=1.1:science/py-trainstation@${PY_FLAVOR}
 
@@ -28,13 +28,16 @@ USE_PYTHON=	pep517 autoplist pytest
 
 USE_GITLAB=	yes
 GL_ACCOUNT=	materials-modeling
-GL_TAGNAME=	3.1
 
 TEST_ENV=	${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
+TEST_WRKSRC=	${WRKSRC}/tests
 
 post-install:
 	@${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/_icet.cpython-311.so
 
-# tests fail to run, see https://gitlab.com/materials-modeling/icet/-/issues/623
+pre-test: # this test causes the whole testsuite to hard-fail in the beginning for some reason
+	@${RM} -rf ${TEST_WRKSRC}/unittest/test_mchammer/test_site_occupancy_observer.py
+
+# tests as of 3.2: 33 failed, 794 passed, 5 warnings in 166.64s (0:02:46), see https://gitlab.com/materials-modeling/icet/-/issues/630
 
 .include <bsd.port.mk>
diff --git a/science/py-icet/distinfo b/science/py-icet/distinfo
index 27b719b500bf..0480aa1107b7 100644
--- a/science/py-icet/distinfo
+++ b/science/py-icet/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1758905344
-SHA256 (icet-3.1.tar.bz2) = b942fa3001fd53095cca9e19f4fdcea7c3716a69cf0bb2f4e735c8b997f1de5b
-SIZE (icet-3.1.tar.bz2) = 3740838
+TIMESTAMP = 1761704195
+SHA256 (icet-3.2.tar.bz2) = aea80945c2a100f6fa8f14004f0d4f570843ba4450154fe2eb4896251917b70c
+SIZE (icet-3.2.tar.bz2) = 3863159
diff --git a/science/py-icet/files/patch-pyproject.toml b/science/py-icet/files/patch-pyproject.toml
index f1953b314896..17fb311bb81b 100644
--- a/science/py-icet/files/patch-pyproject.toml
+++ b/science/py-icet/files/patch-pyproject.toml
@@ -1,4 +1,4 @@
---- pyproject.toml.orig	2025-09-28 03:59:57 UTC
+--- pyproject.toml.orig	2025-10-26 21:34:57 UTC
 +++ pyproject.toml
 @@ -1,6 +1,6 @@ requires = [
  [build-system]
@@ -8,3 +8,12 @@
      "wheel",
      "pybind11>=2.10",
  ]
+@@ -25,8 +25,6 @@ maintainers = [
+ maintainers = [
+   {name = "The icet developer team"}
+ ]
+-license = "MPL-2.0"
+-license-files = ["LICENSE"]
+ readme = "README.rst"
+ requires-python = ">=3.9"
+ keywords = ["chemistry", "physics", "scientific"]