gvu 0.2.0__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.
- gvu-0.2.0/LICENSE +21 -0
- gvu-0.2.0/PKG-INFO +91 -0
- gvu-0.2.0/README.md +57 -0
- gvu-0.2.0/pyproject.toml +76 -0
- gvu-0.2.0/pyproject.toml.orig +56 -0
- gvu-0.2.0/src/gvu/__init__.py +50 -0
- gvu-0.2.0/src/gvu/api.py +1164 -0
- gvu-0.2.0/src/gvu/controls.py +93 -0
- gvu-0.2.0/src/gvu/desktop.py +53 -0
- gvu-0.2.0/src/gvu/errors.py +9 -0
- gvu-0.2.0/src/gvu/files.py +61 -0
- gvu-0.2.0/src/gvu/logging.py +41 -0
- gvu-0.2.0/src/gvu/macos.py +803 -0
- gvu-0.2.0/src/gvu/menus.py +225 -0
- gvu-0.2.0/src/gvu/models.py +170 -0
- gvu-0.2.0/src/gvu/py.typed +0 -0
- gvu-0.2.0/src/gvu/surfaces.py +119 -0
- gvu-0.2.0/src/gvu/viewer.py +347 -0
gvu-0.2.0/LICENSE
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MIT License
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Copyright (c) 2026 Giovanni Gravili
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Permission is hereby granted, free of charge, to any person obtaining a copy
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of this software and associated documentation files (the "Software"), to deal
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in the Software without restriction, including without limitation the rights
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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copies of the Software, and to permit persons to whom the Software is
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furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all
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copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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SOFTWARE.
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gvu-0.2.0/PKG-INFO
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Metadata-Version: 2.4
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Name: gvu
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Version: 0.2.0
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Summary: Python automation for GaussView 6 on macOS
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Keywords: gaussview,gaussian,chemistry,visualization,automation
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Author: Giovanni Gravili
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License-Expression: MIT
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License-File: LICENSE
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Classifier: Development Status :: 3 - Alpha
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Classifier: Intended Audience :: Science/Research
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Classifier: Operating System :: MacOS :: MacOS X
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Classifier: Programming Language :: Python :: 3
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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 :: 3.13
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Classifier: Programming Language :: Python :: 3.14
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Classifier: Topic :: Scientific/Engineering :: Chemistry
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Classifier: Typing :: Typed
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Requires-Dist: numpy>=2,<3
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Requires-Dist: scipy>=1.14,<2
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Requires-Dist: scikit-image>=0.25,<1
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Requires-Dist: pyobjc-framework-quartz>=11,<13 ; sys_platform == 'darwin'
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Requires-Dist: pyobjc-framework-vision>=11,<13 ; sys_platform == 'darwin'
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Requires-Dist: pyobjc-framework-applicationservices>=11,<13 ; sys_platform == 'darwin'
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Requires-Dist: myst-parser>=4,<5 ; extra == 'docs'
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Requires-Dist: sphinx>=8,<9 ; extra == 'docs'
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Requires-Dist: sphinx-rtd-theme>=3,<4 ; extra == 'docs'
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Requires-Python: >=3.11
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Project-URL: Documentation, https://ghovax.github.io/gvu/
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Project-URL: Repository, https://github.com/ghovax/gvu
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Project-URL: Issues, https://github.com/ghovax/gvu/issues
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Provides-Extra: docs
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Description-Content-Type: text/markdown
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# GVU
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Python automation for GaussView 6 on macOS. Load and compare structures, inspect native menus and enabled actions, align models, control animations, map density/ESP surfaces and arrange windows through one shared API.
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GVU requires a separately installed GaussView application. The tested version is GaussView 6.0.16. Accessibility and Screen Recording permissions are required for the application invoking Python.
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## Install
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```bash
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uv add gvu
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```
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For a standalone viewer script, let uv install the published package automatically:
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```python
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# /// script
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# requires-python = ">=3.11"
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# dependencies = ["gvu>=0.2.0,<0.3"]
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# ///
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from pathlib import Path
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from gvu import Alignment, Workflow, view
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if __name__ == "__main__":
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view(Workflow(
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source=Path(__file__).resolve().parent / "molecule.gjf",
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alignment=Alignment("X", "Y"),
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))
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```
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Run it with `uv run viewer.py`. Use `--check` for data preflight, `--new` to request fresh views and `--verbose` for diagnostic JSON Lines events.
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## Documentation
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Start with the [documentation](https://ghovax.github.io/gvu/) or browse its [source index](https://github.com/ghovax/gvu/blob/main/docs/index.md):
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- [Getting started](https://ghovax.github.io/gvu/getting-started.html) for installation and viewer scripts.
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- [Viewing workflows](https://ghovax.github.io/gvu/workflows.html) for comparisons, alignment, playback and surfaces.
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- [Menus and controls](https://ghovax.github.io/gvu/controls.html) and the [menu reference](https://ghovax.github.io/gvu/menus.html) for native actions and their state.
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- [API reference](https://ghovax.github.io/gvu/api.html) for public classes and signatures.
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- [Coverage and troubleshooting](https://ghovax.github.io/gvu/coverage.html) for tested behavior and current limitations.
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- [Development](https://ghovax.github.io/gvu/development.html) for checks, documentation builds and releases.
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Menu discovery does not establish complete automation of every dialog. Unavailable or ambiguous actions must be reported explicitly; preference fields, arbitrary context menus and some specialist controls remain incomplete or unverified.
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## Develop
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```bash
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git clone https://github.com/ghovax/gvu.git
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cd gvu
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uv sync --extra docs
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uv run python -m unittest discover -s tests
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uv run sphinx-build -W --keep-going -b html docs docs/_build/html
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```
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The documentation uses Sphinx, MyST and the Read the Docs theme. Open `docs/_build/html/index.html` after building. GitHub Pages publishes the site, and `.readthedocs.yaml` also supports importing this repository into Read the Docs.
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Released wheels and source distributions contain the Python library, not the GaussView application or Gaussian calculation data. GVU is distributed under the [MIT license](https://github.com/ghovax/gvu/blob/main/LICENSE).
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gvu-0.2.0/README.md
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# GVU
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Python automation for GaussView 6 on macOS. Load and compare structures, inspect native menus and enabled actions, align models, control animations, map density/ESP surfaces and arrange windows through one shared API.
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GVU requires a separately installed GaussView application. The tested version is GaussView 6.0.16. Accessibility and Screen Recording permissions are required for the application invoking Python.
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## Install
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```bash
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uv add gvu
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```
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For a standalone viewer script, let uv install the published package automatically:
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```python
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# /// script
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# requires-python = ">=3.11"
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# dependencies = ["gvu>=0.2.0,<0.3"]
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# ///
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from pathlib import Path
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from gvu import Alignment, Workflow, view
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if __name__ == "__main__":
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view(Workflow(
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source=Path(__file__).resolve().parent / "molecule.gjf",
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alignment=Alignment("X", "Y"),
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))
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```
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Run it with `uv run viewer.py`. Use `--check` for data preflight, `--new` to request fresh views and `--verbose` for diagnostic JSON Lines events.
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## Documentation
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Start with the [documentation](https://ghovax.github.io/gvu/) or browse its [source index](https://github.com/ghovax/gvu/blob/main/docs/index.md):
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- [Getting started](https://ghovax.github.io/gvu/getting-started.html) for installation and viewer scripts.
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- [Viewing workflows](https://ghovax.github.io/gvu/workflows.html) for comparisons, alignment, playback and surfaces.
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- [Menus and controls](https://ghovax.github.io/gvu/controls.html) and the [menu reference](https://ghovax.github.io/gvu/menus.html) for native actions and their state.
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- [API reference](https://ghovax.github.io/gvu/api.html) for public classes and signatures.
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- [Coverage and troubleshooting](https://ghovax.github.io/gvu/coverage.html) for tested behavior and current limitations.
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- [Development](https://ghovax.github.io/gvu/development.html) for checks, documentation builds and releases.
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Menu discovery does not establish complete automation of every dialog. Unavailable or ambiguous actions must be reported explicitly; preference fields, arbitrary context menus and some specialist controls remain incomplete or unverified.
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## Develop
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```bash
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git clone https://github.com/ghovax/gvu.git
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cd gvu
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uv sync --extra docs
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uv run python -m unittest discover -s tests
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uv run sphinx-build -W --keep-going -b html docs docs/_build/html
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```
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The documentation uses Sphinx, MyST and the Read the Docs theme. Open `docs/_build/html/index.html` after building. GitHub Pages publishes the site, and `.readthedocs.yaml` also supports importing this repository into Read the Docs.
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Released wheels and source distributions contain the Python library, not the GaussView application or Gaussian calculation data. GVU is distributed under the [MIT license](https://github.com/ghovax/gvu/blob/main/LICENSE).
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gvu-0.2.0/pyproject.toml
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[project]
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name = "gvu"
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version = "0.2.0"
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description = "Python automation for GaussView 6 on macOS"
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license = "MIT"
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license-files = ["LICENSE"]
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keywords = [
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"gaussview",
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"gaussian",
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"chemistry",
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"visualization",
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"automation",
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]
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classifiers = [
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"Development Status :: 3 - Alpha",
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"Intended Audience :: Science/Research",
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"Operating System :: MacOS :: MacOS X",
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"Programming Language :: Python :: 3",
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"Programming Language :: Python :: 3.11",
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"Programming Language :: Python :: 3.12",
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"Programming Language :: Python :: 3.13",
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"Programming Language :: Python :: 3.14",
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"Topic :: Scientific/Engineering :: Chemistry",
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"Typing :: Typed",
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]
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readme = "README.md"
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requires-python = ">=3.11"
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dependencies = [
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"numpy>=2,<3",
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"scipy>=1.14,<2",
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"scikit-image>=0.25,<1",
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"pyobjc-framework-Quartz>=11,<13; sys_platform == 'darwin'",
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"pyobjc-framework-Vision>=11,<13; sys_platform == 'darwin'",
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"pyobjc-framework-ApplicationServices>=11,<13; sys_platform == 'darwin'",
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]
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[[project.authors]]
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name = "Giovanni Gravili"
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[project.urls]
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Documentation = "https://ghovax.github.io/gvu/"
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Repository = "https://github.com/ghovax/gvu"
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Issues = "https://github.com/ghovax/gvu/issues"
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[project.optional-dependencies]
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docs = [
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"myst-parser>=4,<5",
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"sphinx>=8,<9",
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"sphinx-rtd-theme>=3,<4",
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]
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[dependency-groups]
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dev = [
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"ruff>=0.12",
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"twine>=6",
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]
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[build-system]
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requires = ["uv_build>=0.12.3,<0.13.0"]
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build-backend = "uv_build"
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[tool.ruff]
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line-length = 100
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target-version = "py311"
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[tool.ruff.lint]
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select = [
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"E4",
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"E7",
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"E9",
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"F",
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"I",
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"B",
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"RUF022",
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"RUF059",
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]
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[project]
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name = "gvu"
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version = "0.2.0"
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description = "Python automation for GaussView 6 on macOS"
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license = "MIT"
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license-files = ["LICENSE"]
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authors = [{name = "Giovanni Gravili"}]
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keywords = ["gaussview", "gaussian", "chemistry", "visualization", "automation"]
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classifiers = [
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"Development Status :: 3 - Alpha",
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"Intended Audience :: Science/Research",
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"Operating System :: MacOS :: MacOS X",
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"Programming Language :: Python :: 3",
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"Programming Language :: Python :: 3.11",
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"Programming Language :: Python :: 3.12",
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"Programming Language :: Python :: 3.13",
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"Programming Language :: Python :: 3.14",
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"Topic :: Scientific/Engineering :: Chemistry",
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"Typing :: Typed",
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]
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readme = "README.md"
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requires-python = ">=3.11"
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dependencies = [
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"numpy>=2,<3",
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"scipy>=1.14,<2",
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"scikit-image>=0.25,<1",
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"pyobjc-framework-Quartz>=11,<13; sys_platform == 'darwin'",
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"pyobjc-framework-Vision>=11,<13; sys_platform == 'darwin'",
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"pyobjc-framework-ApplicationServices>=11,<13; sys_platform == 'darwin'",
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]
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31
|
+
|
|
32
|
+
[project.urls]
|
|
33
|
+
Documentation = "https://ghovax.github.io/gvu/"
|
|
34
|
+
Repository = "https://github.com/ghovax/gvu"
|
|
35
|
+
Issues = "https://github.com/ghovax/gvu/issues"
|
|
36
|
+
|
|
37
|
+
[dependency-groups]
|
|
38
|
+
dev = ["ruff>=0.12", "twine>=6"]
|
|
39
|
+
|
|
40
|
+
[project.optional-dependencies]
|
|
41
|
+
docs = [
|
|
42
|
+
"myst-parser>=4,<5",
|
|
43
|
+
"sphinx>=8,<9",
|
|
44
|
+
"sphinx-rtd-theme>=3,<4",
|
|
45
|
+
]
|
|
46
|
+
|
|
47
|
+
[build-system]
|
|
48
|
+
requires = ["uv_build>=0.12.3,<0.13.0"]
|
|
49
|
+
build-backend = "uv_build"
|
|
50
|
+
|
|
51
|
+
[tool.ruff]
|
|
52
|
+
line-length = 100
|
|
53
|
+
target-version = "py311"
|
|
54
|
+
|
|
55
|
+
[tool.ruff.lint]
|
|
56
|
+
select = ["E4", "E7", "E9", "F", "I", "B", "RUF022", "RUF059"]
|
|
@@ -0,0 +1,50 @@
|
|
|
1
|
+
"""Reusable, process-scoped GaussView controls and run workflows."""
|
|
2
|
+
|
|
3
|
+
from .api import (
|
|
4
|
+
ActionUnavailable,
|
|
5
|
+
Dialog,
|
|
6
|
+
ModelView,
|
|
7
|
+
Plot,
|
|
8
|
+
Preferences,
|
|
9
|
+
Session,
|
|
10
|
+
Vibrations,
|
|
11
|
+
)
|
|
12
|
+
from .controls import Control
|
|
13
|
+
from .errors import UnsupportedFormat
|
|
14
|
+
from .menus import MenuItem, Shortcut
|
|
15
|
+
from .models import (
|
|
16
|
+
Alignment,
|
|
17
|
+
Bounds,
|
|
18
|
+
Grouping,
|
|
19
|
+
Layout,
|
|
20
|
+
Result,
|
|
21
|
+
Screen,
|
|
22
|
+
Surface,
|
|
23
|
+
SurfaceStyle,
|
|
24
|
+
Workflow,
|
|
25
|
+
)
|
|
26
|
+
from .viewer import view
|
|
27
|
+
|
|
28
|
+
__all__ = [
|
|
29
|
+
"ActionUnavailable",
|
|
30
|
+
"Alignment",
|
|
31
|
+
"Bounds",
|
|
32
|
+
"Control",
|
|
33
|
+
"Dialog",
|
|
34
|
+
"Grouping",
|
|
35
|
+
"Layout",
|
|
36
|
+
"MenuItem",
|
|
37
|
+
"ModelView",
|
|
38
|
+
"Plot",
|
|
39
|
+
"Preferences",
|
|
40
|
+
"Result",
|
|
41
|
+
"Screen",
|
|
42
|
+
"Session",
|
|
43
|
+
"Shortcut",
|
|
44
|
+
"Surface",
|
|
45
|
+
"SurfaceStyle",
|
|
46
|
+
"UnsupportedFormat",
|
|
47
|
+
"Vibrations",
|
|
48
|
+
"Workflow",
|
|
49
|
+
"view",
|
|
50
|
+
]
|