coderabbitai[bot]
commented
2 months ago Walkthrough
The changes encompass various modifications across multiple Python files and a JSON configuration. Key updates include alterations to function implementations for improved data handling, output formatting, and error management. Significant enhancements were made to the structure of pseudopotential test cases and the handling of computational parameters in the JSON file, reflecting a shift in focus towards more dynamic and robust processing.
Changes
| Files | Change Summary |
|---|---|
apns/analysis/apns1_eos_abacus.py |
Modified the plot function to unpack return values from convert_fpp_to_ppid, simplifying control flow. |
apns/analysis/apns2_ecut_abacus.py, apns/analysis/apns2_ecut_qespresso.py, apns/analysis/apns2_eos_qespresso.py |
Updated collect functions to change how ppids are constructed, enhancing output readability by formatting identifiers as strings with separators. |
apns/analysis/apns2_ecut_utils.py |
Adjusted the pp method to return pseudopotential strings in a clearer "key: value" format when as_list is False. |
apns/analysis/apns2_eos_abacus.py |
Enhanced is_outdir and collect functions with clearer documentation and logic, introduced a new fit function for EOS processing. |
apns/analysis/apns2_eos_utils.py |
Renamed constants, updated functions to use new constants, added error handling in fit_birch_murnaghan, and improved class and method definitions for clarity. |
apns/analysis/apns2_utils.py |
Updated handle_* functions to extract elements dynamically from filenames and modified return values to include additional extracted data. |
apns/orbgen/postdft_eos.py, apns/orbgen/postdft_eta.py |
Modified functions to improve data handling and output formatting for pseudopotential cases. |
apns/test/abacustest.py |
Added command to prevent core dumps and updated parameters in write_abacustest_param for job file compression. |
apns/test/bravis_and_molecule.py |
Refined regex patterns for bravis input validation and updated logic for handling phase and token. |
apns/test/main.py |
Enhanced handling of ecutwfc parameter in write_abacus function for better default value management. |
example.json |
Significant updates to computational parameters, including changes to out_dir, calculation type, and material elements, reflecting a reconfiguration of the setup. |
Sequence Diagram(s)
sequenceDiagram
participant User
participant FunctionA as collect()
participant FunctionB as fit()
participant FunctionC as is_outdir()
User->>FunctionA: Call collect()
FunctionA->>FunctionC: Check directory validity
FunctionC-->>FunctionA: Return validity
FunctionA-->>User: Return collected data
User->>FunctionB: Call fit()
FunctionB-->>User: Return fitted data🐇 In the meadow, I hop with glee,
Changes abound, oh what a spree!
Functions refined, outputs so bright,
Data flows smoothly, a joyous sight!
With each little tweak, we dance and play,
Celebrating progress, hip-hip-hooray! 🌼
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Summary by CodeRabbit
New Features
fitfunction for processing collected data in EOS calculations.Bug Fixes
Documentation
Chores