.dockerignore
.gitignore
CHANGELOG.md
CODE_OF_CONDUCT.md
CONTRIBUTING.md
Dockerfile
LICENSE
MANIFEST.in
README.md
SECURITY.md
environment.yml
makefile
pyproject.toml
requirements.txt
setup.cfg
setup.py
uv.lock
.github/workflows/conda-env-build.yml
.github/workflows/pypi-publish.yml
.vscode/settings.json
config/complete_config.yaml
config/simple_config.yaml
config/usage.md
docs/example_usage_CSP.py
docs/example_usage_EE.py
docs/index.md
docs/usage.md
examples/example_usage.py
examples/example_1/config.yaml
examples/example_1/ions.csv
examples/example_2/combo_1/ACEGUL.gjf
examples/example_2/combo_1/AGIDOM.gjf
examples/example_2/combo_1/config.yaml
examples/server/example_local_machine.yaml
examples/server/example_local_resources.yaml
examples/server/example_remote_machine.yaml
examples/server/example_remote_resources.yaml
model/model.pt
model/options/README.md
model/options/model.ckpt-4000000.pt
param/INCAR_0
param/INCAR_1
param/INCAR_2
param/INCAR_3
param/POTCAR_C
param/POTCAR_H
param/POTCAR_N
param/POTCAR_O
param/g16_sub.sh
param/sub_final.sh
param/sub_ori.sh
param/sub_supple.sh
scripts/CLI.py
scripts/CLI.sh
scripts/main_CSP.sh
scripts/main_EE.sh
scripts/update_changelog.py
src/__init__.py
src/ion_CSP/__init__.py
src/ion_CSP/__main__.py
src/ion_CSP/convert_SMILES.py
src/ion_CSP/empirical_estimate.py
src/ion_CSP/gen_opt.py
src/ion_CSP/identify_molecules.py
src/ion_CSP/log_and_time.py
src/ion_CSP/mlp_opt.py
src/ion_CSP/read_mlp_density.py
src/ion_CSP/steps_opt_monitor.sh
src/ion_CSP/task_manager.py
src/ion_CSP/upload_download.py
src/ion_CSP/vasp_processing.py
src/ion_CSP.egg-info/PKG-INFO
src/ion_CSP.egg-info/SOURCES.txt
src/ion_CSP.egg-info/dependency_links.txt
src/ion_CSP.egg-info/entry_points.txt
src/ion_CSP.egg-info/requires.txt
src/ion_CSP.egg-info/top_level.txt
src/ion_CSP/model/model.pt
src/ion_CSP/model/options/README.md
src/ion_CSP/model/options/model.ckpt-4000000.pt
src/ion_CSP/param/INCAR_0
src/ion_CSP/param/INCAR_1
src/ion_CSP/param/INCAR_2
src/ion_CSP/param/INCAR_3
src/ion_CSP/param/POTCAR_C
src/ion_CSP/param/POTCAR_H
src/ion_CSP/param/POTCAR_N
src/ion_CSP/param/POTCAR_O
src/ion_CSP/param/g16_sub.sh
src/ion_CSP/param/sub_final.sh
src/ion_CSP/param/sub_ori.sh
src/ion_CSP/param/sub_supple.sh
src/ion_CSP/run/__init__.py
src/ion_CSP/run/main_CSP.py
src/ion_CSP/run/main_EE.py
src/ion_CSP/run/run_convert_SMILES.py
src/ion_CSP/run/run_empirical_estimate.py
src/ion_CSP/run/run_gen_opt.py
src/ion_CSP/run/run_read_mlp_density.py
src/ion_CSP/run/run_upload_download.py
src/ion_CSP/run/run_vasp_processing.py
tests/__init__.py
tests/test1_task_manager1.py
tests/test_log_and_time.py
tests/test_task_manager.py