git: d694124d7ae5 - main - science/py-pymatgen-io-validation: New port: IO validation for pymatgen
Yuri Victorovich <[email protected]>
| Newsgroups | gmane.os.freebsd.devel.cvs.ports |
|---|---|
| Message-ID | <[email protected]> |
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=d694124d7ae5b919ddcc13ed66fe7517f4ee2aae commit d694124d7ae5b919ddcc13ed66fe7517f4ee2aae Author: Yuri Victorovich <[email protected]> AuthorDate: 2026-08-01 06:40:15 +0000 Commit: Yuri Victorovich <[email protected]> CommitDate: 2026-08-01 06:50:07 +0000 science/py-pymatgen-io-validation: New port: IO validation for pymatgen --- science/Makefile | 1 + science/py-pymatgen-io-validation/Makefile | 32 ++++++++++++++++++ science/py-pymatgen-io-validation/distinfo | 3 ++ .../files/patch-pyproject.toml | 38 ++++++++++++++++++++++ science/py-pymatgen-io-validation/pkg-descr | 3 ++ 5 files changed, 77 insertions(+) diff --git a/science/Makefile b/science/Makefile index 15771d0291c1..5ce25e864404 100644 --- a/science/Makefile +++ b/science/Makefile @@ -430,6 +430,7 @@ SUBDIR += py-pymatgen SUBDIR += py-pymatgen-analysis-alloys SUBDIR += py-pymatgen-core + SUBDIR += py-pymatgen-io-validation SUBDIR += py-pymbd SUBDIR += py-pymol SUBDIR += py-pynrrd diff --git a/science/py-pymatgen-io-validation/Makefile b/science/py-pymatgen-io-validation/Makefile new file mode 100644 index 000000000000..37184bb547b3 --- /dev/null +++ b/science/py-pymatgen-io-validation/Makefile @@ -0,0 +1,32 @@ +PORTNAME= pymatgen-io-validation +DISTVERSION= 0.1.2 +CATEGORIES= science python +MASTER_SITES= PYPI +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} +DISTNAME= pymatgen_io_validation-${DISTVERSION} + +MAINTAINER= [email protected] +COMMENT= IO validation for pymatgen +WWW= https://github.com/materialsproject/pymatgen-io-validation + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8:devel/py-setuptools-scm@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}numpy>0:math/py-numpy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic2>=2.0.1:devel/py-pydantic2@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic-settings>=2.0.0:devel/py-pydantic-settings@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pymatgen>0:science/py-pymatgen@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}requests>0:www/py-requests@${PY_FLAVOR} + +USES= python +USE_PYTHON= pep517 autoplist + +NO_ARCH= yes + +# tests as of 0.1.2: not enabled because the sdist is missing the conftest.py +# fixture (test_dir) and test data required by the upstream test files. + +.include <bsd.port.mk> diff --git a/science/py-pymatgen-io-validation/distinfo b/science/py-pymatgen-io-validation/distinfo new file mode 100644 index 000000000000..3f8cdeeafd4b --- /dev/null +++ b/science/py-pymatgen-io-validation/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1785521994 +SHA256 (pymatgen_io_validation-0.1.2.tar.gz) = 76632878ab2269356092dab5bae08c8f42418c3e15d4610f4eb304f0102e7f24 +SIZE (pymatgen_io_validation-0.1.2.tar.gz) = 51515 diff --git a/science/py-pymatgen-io-validation/files/patch-pyproject.toml b/science/py-pymatgen-io-validation/files/patch-pyproject.toml new file mode 100644 index 000000000000..f2bd7482b96c --- /dev/null +++ b/science/py-pymatgen-io-validation/files/patch-pyproject.toml @@ -0,0 +1,38 @@ +-- Replace versioningit with setuptools-scm, lower the setuptools +-- requirement to the version available in the FreeBSD ports tree, pin the +-- version statically, and exclude the top-level examples directory from +-- package discovery. The sdist has no git history, so dynamic versioning via +-- setuptools-scm falls back to an incorrect 0.1.0rc0, and examples/ otherwise +-- installs a conflicting site-packages/examples/ directory. +--- pyproject.toml.orig ++++ pyproject.toml +@@ -1,6 +1,6 @@ + [build-system] + build-backend = "setuptools.build_meta" +-requires = ["setuptools >= 65.0.0", "versioningit >= 1,< 4", "wheel"] ++requires = ["setuptools >= 63.1.0", "setuptools-scm >= 8", "wheel"] + + [project] + authors = [ +@@ -32,10 +32,11 @@ + "pydantic-settings>=2.0.0", + ] + description = "A comprehensive I/O validator for electronic structure calculations" +-dynamic = ["version"] ++dynamic = [] + keywords = ["io", "validation", "dft", "vasp"] + license = { text = "modified BSD" } + name = "pymatgen-io-validation" ++version = "0.1.2" + readme = "README.md" + requires-python = '>=3.8' + +@@ -53,7 +54,7 @@ + #repository = "https://github.com/materialsproject/pymatgen-io-validation" + + [tool.setuptools.packages.find] +-exclude = ["tests"] ++exclude = ["tests", "examples", "examples.*"] + where = ["./"] + + [tool.versioningit.vcs] diff --git a/science/py-pymatgen-io-validation/pkg-descr b/science/py-pymatgen-io-validation/pkg-descr new file mode 100644 index 000000000000..3d87ce824a04 --- /dev/null +++ b/science/py-pymatgen-io-validation/pkg-descr @@ -0,0 +1,3 @@ +pymatgen-io-validation performs input/output validation for pymatgen +calculations and structures, ensuring that files and data meet the +expected schemas.