├── .gitignore ├── .pylintrc ├── .travis.yml ├── LICENSE ├── MANIFEST.in ├── README.md ├── gui ├── gui_design.py ├── gui_key_table.py ├── gui_key_table.ui ├── gui_ts_guess.py ├── gui_ts_guess.ui └── key_table_view.py ├── requirements.txt ├── saddle ├── __init__.py ├── cartesian.py ├── conf.py ├── constrain_v.py ├── coordinate_types.py ├── data │ ├── __init__.py │ ├── conf.json │ └── single_hf_template.com ├── errors.py ├── fchk.py ├── gaussianwrapper.py ├── internal.py ├── math_lib.py ├── molmod.py ├── opt.py ├── optimizer │ ├── __init__.py │ ├── errors.py │ ├── hessian_modify.py │ ├── optloop.py │ ├── path_point.py │ ├── pathloop.py │ ├── quasi_newton.py │ ├── react_point.py │ ├── secant.py │ ├── step_size.py │ ├── test │ │ ├── __init__.py │ │ ├── data │ │ │ ├── HNCS.xyz │ │ │ ├── HSCN.xyz │ │ │ ├── __init__.py │ │ │ ├── final_water.fchk │ │ │ ├── new_step_water.fchk │ │ │ ├── pathloop_hscn.fchk │ │ │ ├── water.xyz │ │ │ ├── water_new.fchk │ │ │ ├── water_new_2.fchk │ │ │ ├── water_new_3.fchk │ │ │ └── water_old.fchk │ │ ├── test_hessian_modify.py │ │ ├── test_opt_loop.py │ │ ├── test_path_point.py │ │ ├── test_pathloop.py │ │ ├── test_quasi_newton.py │ │ ├── test_react_point.py │ │ ├── test_secant.py │ │ ├── test_step_size.py │ │ └── test_trust_radius.py │ └── trust_radius.py ├── path_ri.py ├── periodic │ ├── __init__.py │ ├── constants.py │ ├── data │ │ └── elements.csv │ ├── periodic.py │ └── units.py ├── procrustes │ ├── __init__.py │ ├── procrustes.py │ └── test │ │ ├── data │ │ ├── __init__.py │ │ └── water.xyz │ │ └── test_procrustes.py ├── reduced_internal.py ├── test │ ├── __init__.py │ ├── data │ │ ├── 2h-azirine.xyz │ │ ├── __init__.py │ │ ├── ch3_hf.xyz │ │ ├── ch3f_h.xyz │ │ ├── di_water.xyz │ │ ├── ethane.xyz │ │ ├── h2o2.xyz │ │ ├── methanol.xyz │ │ ├── prd.xyz │ │ ├── rct.xyz │ │ ├── water.xyz │ │ ├── water_0.fchk │ │ └── water_1.fchk │ ├── test_cartesian.py │ ├── test_config.py │ ├── test_constrain_v.py │ ├── test_coordinates_type.py │ ├── test_gaussian_wrapper.py │ ├── test_internal.py │ ├── test_math_lib.py │ ├── test_path_ri.py │ ├── test_reduced_internal.py │ ├── test_ts_construct.py │ ├── test_utils.py │ └── test_water_fchk.py ├── ts_construct.py ├── utils.py └── work │ └── log │ └── .gitkeep ├── setup.py └── tox.ini /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/gopt/HEAD/.gitignore -------------------------------------------------------------------------------- /.pylintrc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/gopt/HEAD/.pylintrc -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/gopt/HEAD/.travis.yml 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