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Trajectory visualizer #51
Commits on Oct 29, 2019
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start migration towards aiida 1.0
* 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
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Finish migration towards aiida 1.0
* 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
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Add widgets from aiidalab-empa-surfaces:
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.
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Commits on Oct 31, 2019
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Add custom pre-commit config files and fix most of the style problems
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
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Commits on Nov 1, 2019
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Commits on Nov 7, 2019
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Three new widgets + two fixes:
* New widgets: 1) ProgressBar 2) ExportButton 3) RunningCalcJobOutput * Fix download function in FolderData and StructureVisualizer widgets
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Commits on Dec 3, 2019
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Work on AiiDA objects viewers (#28)
* 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
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CodeDropdown widget: add path_to_root parameter (#29)
This parameter defines how many folders one should go up in order to arrive at the apps' root folder.
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Commits on Dec 4, 2019
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Inject StructureBrowserWidget into StructureUploader (#30)
Before StructureBrowserWidget was a stand-alone. To unify the access and simplify the usage I made it insertable into the StructureUploaderWidget.
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Commits on Dec 6, 2019
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Introduce the concept of the ProcessFollower (#33)
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.
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Commits on Dec 18, 2019
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Refactor structures widgets and add SMILES importer (#35)
* Move structure browser widget into structures.py * Initial implementation of SMILES importer.
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Refactor process widgets (#37)
Move `SubmitButtonWidget` from a separate file into `process.py` where all process-related widgets are located
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Commits on Dec 19, 2019
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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.
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Commits on Dec 24, 2019
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Work on structure widgets: (#40)
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.
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Commits on Dec 30, 2019
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Reuse structure data viewer in StructureManagerWidget (#41)
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.
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Commits on Jan 16, 2020
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Make OpenBabel a soft dependency (#50)
* Disable smiles widget if openbabel library is not present. Co-authored-by: Aliaksandr Yakutovich <[email protected]>
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* Remove six module imports. * Remove __future__ imports. * Remove 'python-modernize' from git pre-commit installs.
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Commits on Jan 20, 2020
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Work on StructureDataViewer (#47)
* 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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