Published October 8, 2021
| Version 0.2.0
Software
Open
mala
Authors/Creators
- 1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
- 2. Oak Ridge National Laboratory (ORNL)
- 3. Sandia National Laboratories (SNL)
- 4. Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
Description
Regular update of MALA. Changelog:
- Fixed installation instructions and OAT part of installation
- Improved examples and made LDOS based examples runnable
- Fixed direct string concat for file interaction and replaced it with
pathfunctions - Improved optuna hyperparameter optimization (ensemble objectives, band energy as validation loss, distributed optimization, performance study); there is still some improvements to be made here, but the current version works well
- Improved OAT and NASWOT implementation
- Fixed several things regarding documentation and citation
- Added check ensuring that QE-MD generated input files adhere to PBC
- Implemented visualization via tensorbard
- Stylistic improvements (import ordering fixed, TODOs converted to issues or resolved, replaced unncesseary
get_data_repo()function - Added bump version
- Set up mirror to casus org and fix pipeline deployment issues when working from forks
Test data repository version: v1.1.0
Notes
If you use this software, please cite it using these metadata.
Files
mala-project/mala-v0.2.0.zip
Files
(458.9 kB)
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md5:dfea96853985debecbbb09d39b247951
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Additional details
Related works
- Is supplement to
- https://github.com/mala-project/mala/tree/v0.2.0 (URL)