chemparseplot 1.9.12__tar.gz → 1.9.13__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/PKG-INFO +2 -2
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/_version.py +2 -2
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/neb.py +2 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/pyproject.toml +1 -1
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_surface_auto_thin.py +9 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/.gitignore +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/LICENSE +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/api.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/chemgp_hdf5.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/chemgp_jsonl.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/converter.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/_trajectory_common.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/con_io.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/dimer_trajectory.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/gprd.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/min_trajectory.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/minimization.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/neb.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/saddle_search.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/eon/stitch.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/file_.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/_deps.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/orca_text.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/xyz.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/neb_utils.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/orca/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/orca/_opi.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/orca/geomscan.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/orca/neb/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/orca/neb/interp.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/orca/neb/opi_parser.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/patterns.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/plumed.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/projection.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/sella/saddle_search.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/trajectory/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/trajectory/hdf5.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/trajectory/neb.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/parse/types.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/chemgp.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/geomscan.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/optimization.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/plumed.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/structs.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/plot/theme.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/units.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/chemparseplot/util.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/readme.md +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/_optional_imports.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/conftest.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/fixtures/h2mol.xyz +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/fixtures/orca_energy_coords_snippet.out +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/fixtures_geomscan_snippet.txt +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/_con_fixtures.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/grammar/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/grammar/test_grammar_deps.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/grammar/test_orca_text_grammar.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/grammar/test_xyz_grammar.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/orca/test_geomscan.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/orca/test_interp.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_chemgp_hdf5.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_chemgp_jsonl_types.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_con_io.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_converter.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_dimer_trajectory.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_eon_neb_types.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_eon_trajectory_common.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_min_trajectory.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_minimization_result.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_neb_stitch.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_neb_utils.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_orca_public_api.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_parser_types.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_patterns.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_plumed.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_projection.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_readcon_boundary.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_saddle_results.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_sella_saddle.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_trajectory_hdf5.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/parse/test_trajectory_neb.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/__init__.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_chemgp_utils.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_neb_helpers.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_neb_renderers.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_optimization.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_orca_neb_payload.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_projection_refactor.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_strip_rendering.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/plot/test_structs_units.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/test_coverage_batch.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/test_full_coverage.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/test_public_api.py +0 -0
- {chemparseplot-1.9.12 → chemparseplot-1.9.13}/tests/tutorials/test_chemparseplot.py +0 -0
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Metadata-Version: 2.4
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Name: chemparseplot
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Version: 1.9.
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Version: 1.9.13
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Summary: Parsers and plotting tools for computational chemistry
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Project-URL: Documentation, https://chemparseplot.rgoswami.me
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Project-URL: Issues, https://github.com/HaoZeke/chemparseplot/issues
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@@ -17,7 +17,7 @@ Classifier: Programming Language :: Python :: 3.10
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Classifier: Programming Language :: Python :: 3.11
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Classifier: Programming Language :: Python :: 3.12
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Classifier: Programming Language :: Python :: Implementation :: CPython
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Requires-Python: >=3.
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Requires-Python: >=3.11
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Requires-Dist: numpy>=1.26.2
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Requires-Dist: pint>=0.22
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Provides-Extra: all
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@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
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commit_id: str | None
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__commit_id__: str | None
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__version__ = version = '1.9.
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__version_tuple__ = version_tuple = (1, 9,
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__version__ = version = '1.9.13'
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__version_tuple__ = version_tuple = (1, 9, 13)
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__commit_id__ = commit_id = None
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keywords = ["compchem", "parser", "plot"]
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license = { text = "MIT" }
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authors = [{ name = "Rohit Goswami", email = "rog32@hi.is" }]
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requires-python = ">=3.
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requires-python = ">=3.11"
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classifiers = [
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"Development Status :: 4 - Beta",
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"Programming Language :: Python",
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assert seen["n"] <= 20
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plt.close(fig)
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def test_surface_fit_config_importable():
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"""Regression: class body return annotations need future annotations (Py3.11+)."""
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from chemparseplot.plot.neb import SurfaceFitConfig
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cfg = SurfaceFitConfig.from_mapping({"auto_thin": True, "max_surface_points": 32})
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assert cfg.auto_thin is True
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assert cfg.max_surface_points == 32
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