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Parameterize convergence criteria - #17
niklashoelter merged 4 commits into
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This change introduces parameterized convergence criteria for geometry optimization. Users can now specify `force_convergence_criterion` and `energy_convergence_criterion` in the configuration file. - Added `force_convergence_criterion` (default 5e-2) and `energy_convergence_criterion` (default None) to `DEFAULT_CONFIG`. - Updated `optimize_single_structure` to use the configured force criterion and warn if energy criterion is requested (as only force is supported for single structure optimization). - Updated `_optimize_batch_structures` to support both criteria, prioritizing force if both are set. - Added validation for the new criteria in `validate_config`. - Added tests in `tests/test_convergence_criteria.py`. Co-authored-by: niklashoelter <83964137+niklashoelter@users.noreply.github.com>
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@jules You should also update the config.json files in example folders and the default config within its class. |
Thank you for the suggestion. I have updated the |
This change introduces parameterized convergence criteria for geometry optimization. Users can now specify `force_convergence_criterion` and `energy_convergence_criterion` in the configuration file. - Added `force_convergence_criterion` (default 5e-2) and `energy_convergence_criterion` (default None) to `DEFAULT_CONFIG`. - Updated `optimize_single_structure` to use the configured force criterion and warn if energy criterion is requested (as only force is supported for single structure optimization). - Updated `_optimize_batch_structures` to support both criteria, prioritizing force if both are set. - Added validation for the new criteria in `validate_config`. - Updated `examples/config.json` to include the new criteria. - Added tests in `tests/test_convergence_criteria.py`. Co-authored-by: niklashoelter <83964137+niklashoelter@users.noreply.github.com>
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@jules please update the README as well |
I have updated the |
This change introduces parameterized convergence criteria for geometry optimization. Users can now specify `force_convergence_criterion` and `energy_convergence_criterion` in the configuration file. - Added `force_convergence_criterion` (default 5e-2) and `energy_convergence_criterion` (default None) to `DEFAULT_CONFIG`. - Updated `optimize_single_structure` to use the configured force criterion and warn if energy criterion is requested (as only force is supported for single structure optimization). - Updated `_optimize_batch_structures` to support both criteria, prioritizing force if both are set. - Added validation for the new criteria in `validate_config`. - Updated `examples/config.json` and `README.md` to include the new criteria. - Added tests in `tests/test_convergence_criteria.py`. Co-authored-by: niklashoelter <83964137+niklashoelter@users.noreply.github.com>
Implemented parameterization of convergence functions as requested.
force_convergence_criterionandenergy_convergence_criterionkeys.PR created automatically by Jules for task 12337392020986584388 started by @niklashoelter