---
# System prepended metadata

title: Hilde Usage
tags: [FHI, hilde]

---

Hilde Usage
===
- `hilde status`: everything setup up, jobs running, etc?`
- `hilde input aims`: provide `aims.in` to run an aims calculation`
- `hilde info` `geometry` `md`
- `hilde run aims`: run an aims calculation
    - `hilde run phonopy`: run phonopy calculation
- `hilde output phonopy`: prefer `extract`?
- `hilde tools geometry`: `refine`, `make_supercell`
    - `hilde tools supercell make`


### Update: task - topic
- `hilde info`
- `hilde write template`
- `hilde run` `aims`
- `hilde extract` `phonopy trajectory.son`, `tdep trajectory.son`
- `hilde modify` `geometry refine`, ``
- `hilde tools geometry`

### Update topic - task
- `hilde geometry`, `info`, `refine`, `make_supercell`
- `hilde md`, `info`

### Main scripts
- `hilde input`: e.g. `hilde_input phonopy` creates default `settings.in` for phonopy
- `hilde info`: inform about the calculation (status)
	- can replace e.g. `md_sum`?
	- use as `hilde info geometry geometry.in` or `hilde info g geometry.in`?
- `hilde run aims|phonopy|md`: run the task
    - `aims`, `phonopy`, `md`, `statistical_sampling`
- `hilde output`: run postprocessing
    - `aims`: basic DFT quantities
    - `phonopy`: force constants etc, needs to be specified in `settings.in`
    - `md`: ???
- `hilde fireworks qlaunch/claunch/...`
    - ?

### Helper Scripts
- `geometry_info`
    - `hilde info geometry.in`?
- `make_supercell`
    - `hilde make_supercell`
- `create_samples`
    - `hilde create_samples`
- `md_sum`
    - `hilde info md.log|trajectory.son`
- `refine_geometry`
    - `hilde refine_geometry`
- `nomad_upload` -> `hilde nomad upload`?
- `suggest_k_grid`
    - `hilde suggest_k_grid`
- `trajectory2tdep/xyz` -> `hilde trajectory convert tdep/xyz`?
- `update_md_trajectory` -> `hilde trajectory update ...`?

### Ideas
- realize with [click](https://click.palletsprojects.com/en/7.x/)

## Work
- [x] `pyproject.toml`
- [ ] proper tests with `pytest`

### Tom
- [x] introduce `get_force_constants_from_trajectory` as a way to get the force constants from a trajectory
- [x] refactor `phonopy.postprocess`:
    - [x] bare postprocess: generates a `phonopy` object
    - [x] `extract_results`: generate `phonopy` output files in a dedicated folder
- [x] start the anharmonicty thingy with providing the tools to compute r^2 in `hilde.anharmonicity_score.py`


### Florian
- [x] clean up the `converters` and `fileformats` folder
- [ ] split `create_samples` into functions, put them in `md`?
- [ ] CLI: make suggestions
    - [ ] example for `hilde run aims`
- [x] unify trajectories: output files, `trajectory.son`
- [x] `hilde.cfg` -> `.hilderc`


###### tags: `hilde`, `FHI`