Runtime configuration#

The runtime behaviour of calorine can be tuned through environment variables. Set them in the shell before running your script:

export CALORINE_GPUMD_COMMAND=/path/to/gpumd

Environment variables#

CALORINE_GPUMD_COMMAND#

Command used by GPUNEP to invoke the gpumd executable. Set this if gpumd is not on your PATH, for example when running the test suite against a local build.

Default: 'gpumd'.

CALORINE_NEP_COMMAND#

Command used by batch_predict_properties to invoke the nep executable. Set this if nep is not on your PATH, for example when running the test suite against a local build.

Default: 'nep'.

Python API#

calorine.env.calorine_getenv(variable)[source]#

Get value of environment variable, or default.

Possible environment variables are:

  • CALORINE_GPUMD_COMMAND - Command used by GPUNEP to invoke the gpumd executable. Default: 'gpumd'.

  • CALORINE_NEP_COMMAND - Command used by batch_predict_properties to invoke the nep executable. Default: 'nep'.

Parameters:

variable – Name of variable, without the 'CALORINE_' prefix.

Return type:

str