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Update README.md
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Signed-off-by: Miguel de la Puente <81975924+MdelaPuente@users.noreply.github.com>
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MdelaPuente committed Jul 1, 2024
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Expand Up @@ -359,7 +359,7 @@ Each iteration will have three folders: XXX-exploration, XXX-labeling, and XXX-t
Each **step** is executed in its corresponding folder by running, in order, the relevant *phases* with the following command:

```bash
python -m deepmd_iterative STEP_NAME PHASE_NAME
python -m arcann_training STEP_NAME PHASE_NAME
```

where `STEP_NAME` refers to the current **step** (`initialization`, `exploration`, `labeling`, `training`, or `test`) and `PHASE_NAME` is the specific task that needs to be performed within that **step**.
Expand Down Expand Up @@ -437,10 +437,10 @@ We will now describe each **step** of the concurrent learning procedure in detai

## Initialization ##

Now that you have decided the subsystems that you want to train your NNP on and prepared all the required files you can initialize the `deepmd_iterative_py` procedure by running (from the $WORK_DIR folder):
Now that you have decided the subsystems that you want to train your NNP on and prepared all the required files you can initialize the `arcann_training_py` procedure by running (from the $WORK_DIR folder):

```bash
python -m deepmd_iterative initialization start
python -m arcann_training initialization start
```

Now it should have generated your first `000-training` directory. In `$WORK_DIR` you will also find a `default_input.json` file that lools like this :
Expand Down Expand Up @@ -500,7 +500,7 @@ rsync -rvu $WORK_DIR USER@HPC-MACHINE:/PATH/TO/WORK_DIR
Now go to the empty `000-training` folder created by the script execute the `prepare` phase:

```bash
python -m deepmd_iterative training prepare
python -m arcann_training training prepare
```

This will create three folders `1/`, `2/` and `3/` and a copy of your `data/` folder, as well as a `default_input.json` file containing the default training parameters. If you want to modify some of the default values you can create a `input.json` file from the `default_input.json` file that looks like this:
Expand Down Expand Up @@ -636,7 +636,7 @@ Here the reactive water calculations use full nodes and have a higher wall time

## Test (optional) ##

It is possible to perform tests at every iteration of the learning procedure (the code will create `XXX-test/` folders at every `increment` phase of a `training` step). However, doing this at every iteration is rather time consuming and is not really necessary (although you should obviously test your converged NNP thoroughly). Therefore, documentation on how to test at every iteration within the `deepmd_iterative` procedure is still not ready, sorry!
It is possible to perform tests at every iteration of the learning procedure (the code will create `XXX-test/` folders at every `increment` phase of a `training` step). However, doing this at every iteration is rather time consuming and is not really necessary (although you should obviously test your converged NNP thoroughly). Therefore, documentation on how to test at every iteration within the `arcann_training` procedure is still not ready, sorry!

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