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update FAQs
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cw-tan committed Nov 27, 2024
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8 changes: 0 additions & 8 deletions docs/guide/conventions.md
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Expand Up @@ -12,14 +12,6 @@ Some common terms used in the codebase are presented as follows.
- The first index in an edge tuple (``edge_index[0]``) is the center atom, and the second (``edge_index[1]``) is the neighbor


## Unit Conventions

`nequip` has no prefered system of units and uses the units of the data provided. Model inputs, outputs, error metrics, and all other quantities follow the units of the dataset. Users **must** use consistent input and output units. For example, if the length unit is Å and the energy labels are in eV, the force predictions from the model will be in eV/Å. The provided force labels should hence also be in eV/Å.

```{warning}
`nequip` cannot and does not check the consistency of units in inputs you provide, and it is your responsibility to ensure consistent treatment of input and output units
```


## Pressure / stress / virials

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30 changes: 15 additions & 15 deletions docs/guide/faq_errors.md
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## FAQs

Examples of frequently asked questions
- **Q**: How does logging work? How do I use Tensorboard or Weights and Biases?

**A**: Logging is configured under the `trainer` section of the config file by specifying the `logger` argument of the `lightning.Trainer` (see [API](https://lightning.ai/docs/pytorch/stable/common/trainer.html#trainer-class-api)). Compatible loggers are found [here](https://lightning.ai/docs/pytorch/stable/api_references.html#loggers). Read the [Config](config.md) docs for a more complete description.


- **Q**: What units do `nequip` framework models use?

**A**: `nequip` has no prefered system of units and uses the units of the data provided. Model inputs, outputs, error metrics, and all other quantities follow the units of the dataset. Users **must** use consistent input and output units. For example, if the length unit is Å and the energy labels are in eV, the force predictions from the model will be in eV/Å. The provided force labels should hence also be in eV/Å.

```{warning}
`nequip` cannot and does not check the consistency of units in inputs you provide, and it is your responsibility to ensure consistent treatment of input and output units
```


## Commons Errors

- Problem: Trying to run `nequip-train` as follows fails.
- **Problem**: Trying to run `nequip-train` as follows fails.
```bash
nequip-train config.yaml
```
Solution: Read the [workflow docs](workflow.md) and follow hydra's command line options, e.g.
**Solution**: Read the [workflow docs](workflow.md) and follow hydra's command line options, e.g.
```bash
nequip-train -cn config.yaml
```
- Various shape errors
Check the sanity of the shapes in your dataset.
## Common Warnings
### Unused keys
- ```txt
KeyError: 'The following keys in the config file were not used, did you make a typo?: optimizer_params.
```
Since >=0.6.0, using `prefix_params` style subdictionaries of options is no longer supported. Only `_kwargs` is supported, i.e. `optimizer_kwargs`. Please update your YAML configs.

### Other
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2 changes: 1 addition & 1 deletion docs/guide/guide.rst
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Expand Up @@ -5,6 +5,6 @@ User Guide

install
workflow
conventions
config
faq_errors
conventions

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