Feature: Add support for average.x code of QE in AverageCalculation#1226
Open
ValkScripter wants to merge 2 commits intoaiidateam:mainfrom
Open
Feature: Add support for average.x code of QE in AverageCalculation#1226ValkScripter wants to merge 2 commits intoaiidateam:mainfrom
average.x code of QE in AverageCalculation#1226ValkScripter wants to merge 2 commits intoaiidateam:mainfrom
Conversation
- Implement AverageCalculation class for Quantum ESPRESSO's average.x - Defines inputs and outputs for the calculation - Handles input file preparation and output retrieval - Create AverageParser class to parse output from average.x - Produces output_parameters and output_data nodes - Parses data file formatted with z, p(z), and m(z) values - Update pyproject.toml to include new entry points for average.x
- Update remote_copy_list to include parent folder's computer UUID - Ensure correct path joining for input data file
Collaborator
|
Many thanks @ValkScripter for your contributions! Please, with new additional features you should also add tests. You should add them under the |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This pull request adds support for the Quantum ESPRESSO
average.xpost-processing code to the AiiDA pluginIt allows to run planar p(z) and macroscopic m(z) average calculations within AiiDA.
I introduced a new calculation and a parser, along with the necessary entry points for integration.
New Calculation and Parser Implementation:
AverageCalculationclass insrc/aiida_quantumespresso/calculations/average.pyto define inputs, outputs, and error handling for runningaverage.xcalculations.AverageParserclass insrc/aiida_quantumespresso/parsers/average.pyto parse output files fromaverage.x, convert units, and produce AiiDA data nodes.