-
Notifications
You must be signed in to change notification settings - Fork 12
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Christoph Ortner
committed
Sep 10, 2024
1 parent
0807f85
commit b39d306
Showing
3 changed files
with
45 additions
and
1 deletion.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,43 @@ | ||
|
||
# Basic Shell Workflow | ||
|
||
This short introduces a basic workflow where models are specified via | ||
JSON files and model fitting is achieved via a shell script. | ||
|
||
At the start of a new project we | ||
- create a project folder | ||
- activate a Julia project in that folder | ||
- add `ACEpotentials` to the Julia project | ||
|
||
```shell | ||
mkdir myace | ||
cd myace | ||
julia --project=. -e 'using Pkg; Pkg.add("ACEpotentials")' | ||
``` | ||
|
||
Next we can use an `ACEpotentials` utility to copy a script for running | ||
the model fitting, and an example model specification file. | ||
|
||
```shell | ||
julia --project=. -e 'using ACEpotentials; ACEpotentials.copy_runfit(@__DIR__())' | ||
``` | ||
|
||
This should create two new files in the `myace` folder: | ||
- `runfit.jl` | ||
- `example_params.json` | ||
Copy (or move) the `example_params.json` file to a new filename, e.g. | ||
|
||
```shell | ||
cp example_params.json myace_params_1.json | ||
``` | ||
|
||
then edit that file to specify the model hyperparameters, | ||
the fitting method, and the path to the dataset (or, datasets if validation | ||
and or test sets are also provided). To produce a fit, use | ||
|
||
```shell | ||
julia --project=. runfit.jl -p myace_params_1.json | ||
``` | ||
|
||
This will produce an output file e.g. `results.jl` (the output filename can be changed in the input json), which contains the model specification, the fitted model parameters, and a dictionary of computed errors (rmse, mae). | ||
|
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters