.gitignore
AUTHORS
LICENSE
MANIFEST.in
NOTICE
README.md
pyproject.toml
Clinamen2.egg-info/PKG-INFO
Clinamen2.egg-info/SOURCES.txt
Clinamen2.egg-info/dependency_links.txt
Clinamen2.egg-info/requires.txt
Clinamen2.egg-info/top_level.txt
clinamen2/__init__.py
clinamen2/test_functions.py
clinamen2/cmaes/__init__.py
clinamen2/cmaes/cmaes_criteria.py
clinamen2/cmaes/params_and_state.py
clinamen2/cmaes/termination_criterion.py
clinamen2/runner/__init__.py
clinamen2/runner/basic_runner.py
clinamen2/utils/__init__.py
clinamen2/utils/bipop_restart.py
clinamen2/utils/file_handling.py
clinamen2/utils/jax_data.py
clinamen2/utils/lennard_jones.py
clinamen2/utils/neuralil_evaluation.py
clinamen2/utils/plot_functions.py
clinamen2/utils/script_functions.py
clinamen2/utils/structure_setup.py
docs/Makefile
docs/README.md
docs/conf.py
docs/index.rst
docs/make.bat
docs/source/calculator_guide.rst
docs/source/clinamen2.cmaes.rst
docs/source/clinamen2.rst
docs/source/clinamen2.runner.rst
docs/source/clinamen2.utils.rst
docs/source/example_tutorials.rst
docs/source/getting_started.rst
docs/source/modules.rst
examples/calculator_tutorial.ipynb
examples/evolve_ag_cluster_dft.py
examples/evolve_lj_cluster_jax.py
examples/evolve_lj_cluster_jax_bipop.py
examples/evolve_si_bulk_nnff.py
examples/evolve_test_function.py
examples/evolve_test_function_bipop.py
examples/example_function_trial.ipynb
examples/optimize_si_fire_nnff.py
examples/plot_example.py
examples/run_function_trial.sh
examples/scheduler_start_nwchem.sh
examples/scheduler_start_vasp.sh
examples/worker_start_nwchem.sh
examples/worker_start_vasp.sh
examples/data/ag/POSCAR_ag5
examples/data/ag/POSCAR_ag5_intermediate_box
examples/data/ag/POSCAR_ag5_small_box
examples/data/ag/POSCAR_ag6
examples/data/ag/POSCAR_ag6_intermediate_box
examples/data/ag/POSCAR_ag6_small_box
examples/data/ag/POSCAR_ag6_small_box_packmol
examples/data/ag/POSCAR_ag6_small_box_random_cube
examples/data/ag/POSCAR_ag7
examples/data/ag/POSCAR_ag7_intermediate_box
examples/data/ag/POSCAR_ag7_small_box
examples/data/si/POSCAR_bulk
examples/runner_scripts/gpaw_script.py.j2
examples/runner_scripts/nwchem_script.py.j2
examples/runner_scripts/vasp_script.py.j2
examples/trained_models/model_si_committee_51.pkl
tests/__init__.py
tests/aux_functions.py
tests/aux_functions_jax.py
tests/conftest.py
tests/pytest.ini
tests/test_algorithmparameters.py
tests/test_algorithmstate.py
tests/test_basicrunner.py
tests/test_cholesky_on_functions.py
tests/test_cmaes_criteria.py
tests/test_termination_criterion.py
tests/test_utils.py
tests/data/evolution.dill
tests/data/evolution.json
tests/data/evolution_reg_test.json
tests/data/evolution_test.dill
tests/data/evolution_test.json
tests/data/evolution_with_additional.dill
tests/data/evolution_with_additional.json
tests/data/evolution_with_criterion.dill
tests/data/generation_0.dill
tests/data/generation_0.json
tests/data/generation_legacy_0.dill
tests/data/generation_reg_test_1.json
tests/data/generation_reg_test_2.json
tests/data/generation_test_0.dill
tests/data/generation_test_0.json
tests/data/generation_with_additional_0.dill
tests/data/generation_with_additional_0.json
tests/data/generation_with_termination_0.dill
tests/data/generation_with_termination_0.json
tests/data/script_runner_testscript.py.j2
tests/data/template_atoms_test.dill
tests/data/updated_cholesky.npy