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Improvements to singularity documentation
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SebastianHavens committed Aug 16, 2024
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```{tab} Singularity
A singularity containter can also be used for running calphy locally or on HPC machines.
A singularity containter can be used for running calphy locally or on HPC machines.
The containerised environment contains all of the packages required to run calphy.
The containerised environemnt can be pulled from the repository with:
'singularity pull --arch amd64 library://sebastianhavens/calphy/calphy:latest'
(https://cloud.sylabs.io/library/sebastianhavens/calphy/calphy)
### Downloading the container
The containerised environemnt can be pulled from the repository with:
`singularity pull --arch amd64 library://sebastianhavens/calphy/calphy:latest`
[Calphy image repository](https://cloud.sylabs.io/library/sebastianhavens/calphy/calphy)
### Ruinning jobs using the container
On HPC machines you can usually load the singularity module with:
'module load singularity' if it is not already available.
`module load singularity` if it is not already available.
You can initiate calculations using this container with the following line:
'singularity exec --bind $PWD --pwd $PWD {location_of_.sif_image} calphy_kernel -i {input_file} -k 0'
where {location_of_.sif_image} is the file location of the containerlised environment you just pulled and {input_file} is the name of your input file.
`singularity exec --bind $PWD --pwd $PWD {location_of_.sif_image} calphy_kernel -i {input_file} -k 0`
where `{location_of_.sif_image}` is the file location of the containerlised environment you just pulled and `{input_file}` is the name of your input file.
This line can be placed within a slurm script.
In the calphy input file, the scheduler should be set to local.
In the calphy input file, the scheduler should be set to local.<br>
For parallel calculations to run effectively, the OpenMPI module on the host system must be at least 4.1.2.
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