https://github.com/ornl/al-asmr
AL-ASMR: Active Learning of Atomistic Surrogate Models for Rare Events
https://github.com/ornl/al-asmr
Last synced: 3 months ago
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AL-ASMR: Active Learning of Atomistic Surrogate Models for Rare Events
- Host: GitHub
- URL: https://github.com/ornl/al-asmr
- Owner: ORNL
- License: other
- Created: 2023-07-10T15:32:53.000Z (almost 2 years ago)
- Default Branch: master
- Last Pushed: 2023-08-28T13:32:32.000Z (almost 2 years ago)
- Last Synced: 2025-01-24T17:14:49.819Z (5 months ago)
- Language: Python
- Size: 102 MB
- Stars: 1
- Watchers: 5
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: license.pdf
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README
# Active Learning of Atomistic Surrogate Models for Rare Events (AL-ASMR)
## Docker image
We support both docker and singularity containers.
We build a docker image as follows
```
cd Docker && docker build . -t activeml && cd ..
```
Push the built docker iamge to the Docker hub as follows:
```
docker tag activeml username/activeml
docker push activeml username/activeml
```
We build a singularity container by using the docker image:
```
singularity build -s activeml docker://username/activeml
```
A few example commands to check the container:
```
docker run -it activeml /bin/bash
docker run -it activeml python ./schnet.py
docker run -it -v "$(pwd)"/AL_ani:/workspace activeml /bin/bash
docker run -it -v "$(pwd)"/AL_schnet:/workspace activeml /bin/bash
```
## Run
Run with docker on a desktop:
```
python active.py --docker --container_name "activeml" --num_workers=4
```
Run with singularity on CADES:
```
python active.py --singularity --container_name "/path/to/activeml" --num_workers=4 --srun
```
Run inside a container:
```
docker run -it -v "$(pwd)"/AL_ani:/workspace activeml python active.py --nocontainer
```