No description
| .devcontainer | ||
| .github | ||
| .vscode | ||
| dist | ||
| docs | ||
| scripts | ||
| src | ||
| tests | ||
| tools | ||
| .coverage | ||
| .gitignore | ||
| benzene.xyz | ||
| benzene_copy.xyz | ||
| benzene_copy_2.xyz | ||
| bx.xyz | ||
| constants.csv | ||
| globals.csv | ||
| inputfile.yaml | ||
| inputfile2.yaml | ||
| poetry.lock | ||
| pyproject.toml | ||
| README.md | ||
Input File Format
Top-Level Elements
- name
- comment
- version
- files
*
- path
- name#
- type
- options#
- substitutions#
- name
- entries
- file
- atom_index
- sequences#
- name
- entries
- identifier
- ...#
- measurements#
- distance
- name
- a
- b
- angle
- name
- a
- b
- c
- dihedral
- name
- a
- b
- c
- d
- distance
- graphics
- plot
- name
- identifier
- ...#
- plot