coderabbitai[bot]
commented
4 months ago Walkthrough
Recent updates enhance the AtomSpeciesGeneartor and AtomSpecies classes with database connection and ecutwfc attributes, respectively. Additionally, molecule handling in bravis_and_molecule.py now supports new molecule types and introduces functions for monomers and atoms. In main.py, ABACUS software functionality is improved with ecutwfc connections, automatically setting to maximum fpp values if needed.
Changes
| File | Change Summary |
|---|---|
apns/test/atom_species_and_cell.py |
Added connect_ecut_db method; enhanced AtomSpecies with ecutwfc attribute and updated related methods. |
apns/test/bravis_and_molecule.py |
Updated lookup_molecule regex; added molecule_monomer and molecule_atom functions. |
apns/test/main.py |
Imported os module; enhanced write_abacus for connecting asgens to ecutwfc and auto-setting ecutwfc to max fpp value. |
Sequence Diagram(s)
sequenceDiagram
participant User
participant AtomSpeciesGeneartor
participant EcutDB
participant AtomSpecies
User ->> AtomSpeciesGeneartor: connect_ecut_db(fname)
AtomSpeciesGeneartor ->> EcutDB: Connect and retrieve ecutwfc
EcutDB ->> AtomSpeciesGeneartor: ecutwfc value
AtomSpeciesGeneartor ->> AtomSpecies: Update ecutwfc attribute
AtomSpecies ->> User: ecutwfc updated
User ->> lookup_molecule: validate molecule
lookup_molecule ->> lookup_molecule: validate type (atom/monomer)
lookup_molecule ->> User: pass/fail
User ->> write_abacus: connect asgens
write_abacus ->> AtomSpecies: retrieve fpp values
AtomSpecies ->> write_abacus: return fpp values
write_abacus ->> write_abacus: set ecutwfc to max fpp (if auto)
write_abacus ->> User: write file with ecutwfcPoem
In lines of code, where logic flows, A rabbit hops where data grows. New attributes and methods bloom, Connecting values, ecutwfc assumed. For atoms, monomers, we now decree, Enhanced and streamlined for ABACUS to see. 🌟✨ Happy coding, as changes spree! ✨🌟
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Summary by CodeRabbit
New Features
Enhancements
AtomSpeciesclass to handle and display recommended ecutwfc values.write_abacusfunction to dynamically setecutwfcbased on fpp values when set to "auto".