LICENSE
MANIFEST.in
README.md
requirements.txt
setup.cfg
setup.py
workflow_idea.png
NOTICE/LICENSE.ASE
NOTICE/LICENSE.Balsam
NOTICE/LICENSE.CatKit
NOTICE/LICENSE.Networkx
NOTICE/LICENSE.NumPy
NOTICE/LICENSE.SciPy
NOTICE/LICENSE.Sella
NOTICE/LICENSE.matplotlib
NOTICE/LICENSE.mpi4py
NOTICE/LICENSE.pyyaml
NOTICE/LICENSE.spglib
NOTICE/LICENSE.xTB
NOTICE/README
pynta/__init__.py
pynta/__version__.py
pynta/adsorbates.py
pynta/balsamcalc.py
pynta/check_input.py
pynta/get_slab.py
pynta/graph_utils.py
pynta/io.py
pynta/main.py
pynta/penalty_fun.py
pynta/restart.py
pynta/results.py
pynta/show.py
pynta/test.py
pynta/ts.py
pynta/ts_guesses.py
pynta/utils.py
pynta/vib.py
pynta/excatkit/CODEOWNERS
pynta/excatkit/README.md
pynta/excatkit/adsorption.py
pynta/excatkit/gratoms.py
pynta/excatkit/molecule.py
pynta/excatkit/symmetry.py
pynta/excatkit/utils.py
pynta/jobtemplate/00_template_set_up_big_slab_opt.py
pynta/jobtemplate/00_template_set_up_slab_opt.py
pynta/jobtemplate/01_template_set_up_ads.py
pynta/jobtemplate/01_template_set_up_ads_vib.py
pynta/jobtemplate/02_template_set_up_ts_with_xtb.py
pynta/jobtemplate/03_template_checksym_xtb_runTS.py
pynta/jobtemplate/04_template_set_up_TS_vib.py
pynta/jobtemplate/05_template_set_up_after_ts.py
pynta/license/banner.txt
pynta/pytemplate/pytemplate_set_up_ads_on_slab.py
pynta/pytemplate/pytemplate_set_up_ads_vib.py
pynta/pytemplate/pytemplate_set_up_big_slab_opt.py
pynta/pytemplate/pytemplate_set_up_opt_after_ts.py
pynta/pytemplate/pytemplate_set_up_ts.py
pynta/pytemplate/pytemplate_set_up_ts_vib.py
pynta/pytemplate/pytemplate_set_up_xtb.py
pynta_flow.egg-info/PKG-INFO
pynta_flow.egg-info/SOURCES.txt
pynta_flow.egg-info/dependency_links.txt
pynta_flow.egg-info/requires.txt
pynta_flow.egg-info/top_level.txt