Date: Tue, 1 Aug 2023 09:43:15 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: a275c86efd8d - main - science/py-nglview: New port: IPython widget to view molecular structures and trajectories Message-ID: <202308010943.3719hFgQ084608@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=a275c86efd8d9045a96d3b50c9450c9535ff3ab8 commit a275c86efd8d9045a96d3b50c9450c9535ff3ab8 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2023-08-01 09:30:48 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2023-08-01 09:43:04 +0000 science/py-nglview: New port: IPython widget to view molecular structures and trajectories --- science/Makefile | 1 + science/py-nglview/Makefile | 25 +++++++++++++++++++++++++ science/py-nglview/distinfo | 3 +++ science/py-nglview/files/patch-pyproject.toml | 7 +++++++ science/py-nglview/pkg-descr | 5 +++++ 5 files changed, 41 insertions(+) diff --git a/science/Makefile b/science/Makefile index 8ec7b1043716..0a3c26bb4dd5 100644 --- a/science/Makefile +++ b/science/Makefile @@ -368,6 +368,7 @@ SUBDIR += py-mrchem SUBDIR += py-netCDF4 SUBDIR += py-netcdf-flattener + SUBDIR += py-nglview SUBDIR += py-nibabel SUBDIR += py-nilearn SUBDIR += py-obspy diff --git a/science/py-nglview/Makefile b/science/py-nglview/Makefile new file mode 100644 index 000000000000..b9951c1e4921 --- /dev/null +++ b/science/py-nglview/Makefile @@ -0,0 +1,25 @@ +PORTNAME= nglview +DISTVERSION= 3.0.6 +CATEGORIES= science python +MASTER_SITES= PYPI +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= IPython widget to view molecular structures and trajectories +WWW= http://nglviewer.org/nglview/latest/ + +LICENSE= MIT +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}jupyter-packaging>=0.7.9:devel/py-jupyter-packaging@${PY_FLAVOR} \ + ${PY_SETUPTOOLS} \ + ${PYTHON_PKGNAMEPREFIX}versioneer-518>0:devel/py-versioneer-518@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ipywidgets>0:devel/py-ipywidgets@${PY_FLAVOR} + +USES= python +USE_PYTHON= pep517 autoplist pytest # 28 tests fail because of missing test dependencies + +NO_ARCH= yes + +.include <bsd.port.mk> diff --git a/science/py-nglview/distinfo b/science/py-nglview/distinfo new file mode 100644 index 000000000000..a27e597b1bfe --- /dev/null +++ b/science/py-nglview/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1690880651 +SHA256 (nglview-3.0.6.tar.gz) = 2afd95128118953813634472a7ec5eb596bff4b0d8acf5900045ccc2aa783bbb +SIZE (nglview-3.0.6.tar.gz) = 6726127 diff --git a/science/py-nglview/files/patch-pyproject.toml b/science/py-nglview/files/patch-pyproject.toml new file mode 100644 index 000000000000..05acfb963d8a --- /dev/null +++ b/science/py-nglview/files/patch-pyproject.toml @@ -0,0 +1,7 @@ +--- pyproject.toml.orig 2023-08-01 09:06:19 UTC ++++ pyproject.toml +@@ -1,3 +1,3 @@ + [build-system] +-requires = ["jupyter_packaging~=0.7.9", "setuptools>=40.8.0", "wheel", "versioneer-518"] ++requires = ["jupyter_packaging", "setuptools>=40.8.0", "wheel", "versioneer-518"] + build-backend = "setuptools.build_meta" diff --git a/science/py-nglview/pkg-descr b/science/py-nglview/pkg-descr new file mode 100644 index 000000000000..9bb15d5f3ebd --- /dev/null +++ b/science/py-nglview/pkg-descr @@ -0,0 +1,5 @@ +nglview is an IPython/Jupyter widget to interactively view molecular structures +and trajectories. Utilizes the embeddable NGL Viewer for rendering. Support for +showing data from the file-system, RCSB PDB, simpletraj and from objects of +analysis libraries mdtraj, pytraj, mdanalysis, ParmEd, rdkit, ase, HTMD, +biopython, cctbx, pyrosetta, schrodinger's Structure.
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