What's Changed

• Fixed variables in flare/dft_interface/cp2k_util.py to be consistent by @niklundgren in https://github.com/mir-group/flare/pull/316
• Compilers and libraries from conda instead of module load by @YuuuXie in https://github.com/mir-group/flare/pull/318
• change calculate_efs and calculate_energy to instance variables by @aaronchen0316 in https://github.com/mir-group/flare/pull/319
• Cjo - documentation by @cjowen1 in https://github.com/mir-group/flare/pull/317
• add checks for ase calculators with no stress tensor property impleme… by @juliayang in https://github.com/mir-group/flare/pull/324
• Single atom energy dict for issue #326 by @YuuuXie in https://github.com/mir-group/flare/pull/327
• 1.3.1 Bug fixings - stress, pair_style cutsq, offline preprocess, sanity check by @YuuuXie in https://github.com/mir-group/flare/pull/328
• 1.3.2 Non normalized dot product kernel by @YuuuXie in https://github.com/mir-group/flare/pull/322
• 1.3.3 Relative noise for each training data point by @YuuuXie in https://github.com/mir-group/flare/pull/323
• Development by @YuuuXie in https://github.com/mir-group/flare/pull/303
• Add broadcast of kernel string length by @anjohan in https://github.com/mir-group/flare/pull/334
  • add MPI for lammps in the unit test

New Contributors

• @niklundgren made their first contribution in https://github.com/mir-group/flare/pull/316
• @cjowen1 made their first contribution in https://github.com/mir-group/flare/pull/317
• @juliayang made their first contribution in https://github.com/mir-group/flare/pull/324

Full Changelog: https://github.com/mir-group/flare/compare/1.3.0...1.3.3