Trajectory visualizer #51
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* structures.ipynb starts to work (at least the examples part) For some reason, upload button is not displayed * enable travis * fix versions of pre-commit packages
* Migrate to python 3 Also reemove aiida from the dependency list. This is needed to lock the dependencies using Pipfile: aiida-core -> circus -> pyzmq <17.0 notebook -> pyzmq>=17 * Apply pre-commit hooks to the code
widgets are imported from the repository: https://github.com/cpignedoli/aiidalab-empa-surfaces List of widgets: 1) structure browser widget 2) metadata widget 3) submit button widget Also remove functions introduced in fbc917f Since they weren't proven to be useful.
Files added: 1) .pre-commit-config.yaml 2) .prospector.yaml 3) .pylintrc 4) .style.yapf Python3 compatibility: 1) computers.py: fix utf-8 problems Code refactoring: 1) Factor out predefine_settings, valid_arguments and put them into utils Silent some pylint warnings, where appropriate
* New widgets: 1) ProgressBar 2) ExportButton 3) RunningCalcJobOutput * Fix download function in FolderData and StructureVisualizer widgets
* Replace `aiidalab_display` function with a `viewer` function that returns a a viewer object able to display the given AiiDA object: * StructureVisualizer: 1) Add thumbnail property 2) Simplify and unify the conversion to cif, xyz and png formats
This parameter defines how many folders one should go up in order to arrive at the apps' root folder.
Before StructureBrowserWidget was a stand-alone. To unify the access and simplify the usage I made it insertable into the StructureUploaderWidget.
Add the `ProcessFollower` class that is able to follow a process until it is completed. At the creation time the `ProcessFollower` accepts a list of followers that can check a particular outcome of the running process and display it. The followers are specified at the moment of `ProcessFollower` creation. For the moment we have two followers: `ProgressBarWidget` that displays the progress and `RunningCalcJobOutputWidget` that displays the output of a running process.
* Move structure browser widget into structures.py * Initial implementation of SMILES importer.
Move `SubmitButtonWidget` from a separate file into `process.py` where all process-related widgets are located
As at the current state of things, the metadata widget can be be made general enough, it is better to not provide it as a part of the package.
Since the `StructureUploadWidget` has become a widget of more general-purpose, not only for uploading - it makes sense to rename it so that the name reflects it's nature. The widget has been renamed to `StructureManagerWidget`. The only purpose of the widget is to call other single-purpose widgets to upload structure, select structure from AiiDA database, upload structure from public databases, etc. Two single-purpose widgets were extracted from old `StructureUploadWidget`: new `StructureUploadWidget` that only allows uploading structures from a computer and `StructureExamplesWidget` that allows providing example structures.
To avoid code duplication I used StructureViewerWidget to display structure in StructureManagerWidget. The code of the viewer has been improved thanks to the suggestions of @csadorf.
* Disable smiles widget if openbabel library is not present. Co-authored-by: Aliaksandr Yakutovich <[email protected]>
* Remove six module imports. * Remove __future__ imports. * Remove 'python-modernize' from git pre-commit installs.
* Extract Base parts into a separate class that can be reused. It defines the basic outline and properties. Also, it adds a configuration panel. Finally, it contains the `selection` trait. * Inherit `StructureDataViewer` widget from the base one. It adds `structure` trait. * Create CopyToClipboardButton widget that has `value` trait used for a copy. Co-authored-by: Carl Simon Adorf <[email protected]>
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closing in favour of #52 |
unkcpz
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Nov 16, 2023
* Bundle source code as package. * Depend on aiidalab-widgets-base hosted on github. * Bundle workchain in separate package. Is available after installation at aiidalab_qe_workchain . * Remove requirements.txt . Replaced by specification in setup.cfg.
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