diff --git a/docs/Documentation/Applications/mace.md b/docs/Documentation/Applications/mace.md index 7eb9a6990..1dd90f519 100644 --- a/docs/Documentation/Applications/mace.md +++ b/docs/Documentation/Applications/mace.md @@ -6,17 +6,36 @@ The Multi Atomic Cluster Expansion (MACE) is a neural network-based approach for ## Installing MACE standalone package -The Kestrel-optimized MACE conda environment can be found at: `/nopt/nrel/apps/gpu_stack/MACE/environments` +The Kestrel-optimized MACE conda environment can be found at: `/nopt/nrel/apps/gpu_stack/software/mace/environments` Copy the `mace_kestrel.yml` to one of your own directories, and build the environment as from that directory as follows: -`conda create -n -f mace_kestrel.yml` +`$ module load conda` -`conda env create --file mace_kestrel.yml` +`$ conda env create -n -f mace_kestrel.yml` -Then install MACE within the conda environment: +Then check that MACE is installed within the conda environment: -`python -m pip install -e mace` +`$ conda list mace` + +Should show: +# Name Version Build Channel +mace-torch 0.3.5 pypi_0 pypi + +And that it's working: + +`$ python` +`>>> import torch` +`>>> x = torch.rand(5, 3)` +`>>> print(x)` +`>>> exit` + +Should show the following after the print statement: +tensor([[0.1828, 0.4496, 0.8743], + [0.9411, 0.3940, 0.1104], + [0.9148, 0.7720, 0.7389], + [0.6979, 0.0421, 0.1763], + [0.6563, 0.7603, 0.8917]]) This environment is required for all commands in the MACE standalone package, including those for training (`mace_run_train`), evaluation (`mace_eval_configs`) and creating lammps models (`mace_create_lammps_model`). @@ -93,4 +112,4 @@ mace_eval_configs \ --output="./your_output.xyz" ``` -Alternatively, you can use the `.model` file within [ASE detailed here](https://mace-docs.readthedocs.io/en/latest/guide/ase.html#running-md-simulations), or the `.pt` file within [LAMMPS detailed here](https://mace-docs.readthedocs.io/en/latest/guide/lammps.html#id2). \ No newline at end of file +Alternatively, you can use the `.model` file within [ASE detailed here](https://mace-docs.readthedocs.io/en/latest/guide/ase.html#running-md-simulations), or the `.pt` file within [LAMMPS detailed here](https://mace-docs.readthedocs.io/en/latest/guide/lammps.html#id2).