Environment variables
======================

Mandatory variables
-------------------

They must be defined for the pele_platform to work correctly:

    - PELE: path to PELE installation
    - SCHRODINGER: path to Schrodinger installation

    Examples:

    .. code-block:: bash

        export PELE=/path/to/PELE-1.X/
        export SCHRODINGER=/path/to/schrodinger/20XX/

Optional variables
------------------

PELE_EXEC
++++++++++

    The PELE executable can be configured in several ways (from highest to lowest precedence):

      1. Can be specified by input.yaml flag:

      .. code-block:: yaml

        pele_exec: "/home/pele/bin/Pele_mpi"

      2. Can be specified by environment variable:

      .. code-block:: bash

          export PELE_EXEC=/home/pele/bin/Pele_mpi

      3. If no path is specified, the PELE executable must be ``/path/to/PELE-1.X/bin/Pele_mpi`` (according to the path specified by the environment variable PELE).

PELE_DATA
++++++++++

    The PELE data folder can be configured in several ways (from highest to lowest precedence):

      1. Can be specified by input.yaml flag:

      .. code-block:: yaml

        pele_data: "/home/pele/Data/"

      2. Can be specified by environment variable:

      .. code-block:: bash

        export PELE_DATA=/home/pele/Data/

      3. If no path is specified, the PELE data folder must be ``/path/to/PELE-1.X/Data`` (according to the path specified by the environment variable PELE).

PELE_DOCUMENTS
+++++++++++++++

    The PELE documents folder can be configured in several ways (from highest to lowest precedence):

      1. Can be specified by input.yaml flag:

      .. code-block:: yaml

        pele_documents: "/home/pele/Documents/"

      2. Can be specified by environment variable:

      .. code-block:: bash

        export PELE_DOCUMENTS=/home/pele/Documents/

      3. If no path is specified, the PELE documents folder must be ``/path/to/PELE-1.X/Documents`` (according to the path specified by the environment variable PELE).

PELE_LICENSE
+++++++++++++

    Licenses can be configured in several ways (from highest to lowest precedence):

      1. Can be specified by input.yaml flag:

      .. code-block:: yaml

        license: /path/to/licenses/folder/

      2. Can be specified by environment variable:

      .. code-block:: bash

        export PELE_LICENSE=/path/to/licenses/folder/

      3. If no path is specified, licenses must be under ``/path/to/PELE-1.X/licenses/`` (according to the path specified by the environment variable PELE).


SINGULARITY_EXEC
+++++++++++++++++

    Path of the singularity container that contains the PELE executable. It can be configured in two ways:

      1. Can be specified by input.yaml flag:

      .. code-block:: yaml

        singularity_exec: /path/to/singularity/container/


      2. Can be specified by environment variable:

      .. code-block:: bash

        export SINGULARITY_EXEC=/path/to/singularity/container/


PELE_MPI_PARAMS
+++++++++++++++

    Custom MPI parameters, which can be used whenever additional command line arguments are required (for example when running PELE on AWS).

      1. Can be specified by input.yaml flag:

      .. code-block:: yaml

        pele_mpi_params: "--prefix /path/to/openmpi"


      2. Can be specified by environment variable:

      .. code-block:: bash

        export PELE_MPI_PARAMS="--prefix /path/to/openmpi"