kirk0830 / ABACUS-Pseudopot-Nao-Square

Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)
https://kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/
GNU Lesser General Public License v3.0
5 stars 3 forks source link

Refactor: eliminate the use of eval all over codes #69

Closed kirk0830 closed 4 months ago

kirk0830 commented 4 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 4 months ago

Walkthrough

The recent changes focus on enhancing the flexibility and security of function selection within the bravis_and_molecule.py and main.py files. These updates involve replacing direct evaluation of function expressions with dictionary-based call maps, allowing dynamic function calls based on parameters such as phase, shape, and format. This approach simplifies the addition of new functionalities and improves code maintainability.

Changes

File Change Summary
.../bravis_and_molecule.py Refactored lookup_bravis_lattice and lookup_molecule to use a dictionary call_map for function selection based on parameters instead of using eval.
.../main.py Refactored export function and related code to use a dictionary mapping for selecting the appropriate DFT software writer function based on the specified format.

Poem

Oh code of lattice, once ensnared in eval, Now in call_map you rise and prevail. With structure so clear, it's easy to see, Functions in dictionaries, flowing with glee. Extensible pathways, securely defined, In the realm of Python, brilliance aligned!


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