diff --git a/README.md b/README.md index 840c2dd..6915630 100644 --- a/README.md +++ b/README.md @@ -17,7 +17,7 @@ Psiflow is a **modular** and **scalable** library for developing interatomic pot Its features include: - active learning algorithms with enhanced sampling using PLUMED -- [Weights & Biases](wandb.ai) logging for easy monitoring and analysis +- [Weights & Biases](https://wandb.ai) logging for easy monitoring and analysis - periodic (CP2K) and nonperiodic (PySCF, NWChem) systems - efficient GPU-accelerated molecular dynamics using OpenMM - the latest equivariant potentials such as MACE and NequIP diff --git a/configs/hortense.yaml b/configs/hortense.yaml index 341a1b9..16398cb 100644 --- a/configs/hortense.yaml +++ b/configs/hortense.yaml @@ -29,13 +29,14 @@ ModelTraining: exclusive: false scheduler_options: "#SBATCH --clusters=dodrio\n#SBATCH --gpus=1\n" ReferenceEvaluation: + cores_per_worker: 32 max_walltime: 20 - cpu_affinity: 'alternating' + cpu_affinity: 'none' SlurmProvider: partition: "cpu_rome" account: "2022_069" nodes_per_block: 1 - cores_per_node: 64 + cores_per_node: 32 init_blocks: 1 min_blocks: 0 max_blocks: 10 diff --git a/examples/README.md b/examples/README.md index d1f35ed..5138d78 100644 --- a/examples/README.md +++ b/examples/README.md @@ -1,5 +1,5 @@ These examples illustrate some of the core features of psiflow. All execution-side parameters should be defined in a [psiflow configuration file](/configs). Next, simply run the example and pass the configuration file as an argument: ``` -python # for local execution -python eurohpc_lumi.yaml # remote execution on LUMI +python # for local execution +python lumi.yaml # remote execution on LUMI ```