CalcIt

CalcIt runs files embarrasingly parallel.

Getting Started

CalcIt comes preloaded with the nescessary scripts to run Orca and GAMESS. To run those programs, calcit needs to know where they are located. Please see the setting up programs section just below. Once the correct environment variables have been set, an Orca energy calculation on all .xyz files in the current folder can be executed as

calcit *.xyz --program=orca

Installing CalcIt

CalcIt is a python library and installation is quite straight forward

python setup.py install

to install it in the default locations. To install it in a custom location, you can run the following

python setup.py install --prefix=/path/to/custom/installation

Remember to add the installation paths to your environment variables:

export PATH=/path/to/custom/installation/bin:$PATH
export PYTHONPATH=/path/to/custom/installation/lib/python2.7/site-packages:$PYTHONPATH

shown here for a python 2.7 installation example.

Setting up Programs

DALTON

To properly locate DALTON you must provide one environment variable. The DALTON environment variable points to the directory where DALTON is installed.

export DALTON=/path/to/where/dalton/is/installed

If you have not installed DALTON yourself you should talk to your system administrator to get this information.

GAMESS

To properly locate GAMESS you must provide two environment variables. Both GAMESS and GAMVER which are, respectively, the path to the GAMESS installation and the version number.

export GAMESS=/path/to/where/gamess/is/installed
export GAMVER=00

Here we have specified that CalcIt should use version 00 of GAMESS. If you have not compiled GAMESS yourself you should talk to your system administrator to get this information.

Orca

To properly locate Orca you must provide one environment variable. The ORCA environment variable points to the directory where Orca is installed.

export ORCA=/path/to/where/orca/is/installed

If you have not installed Orca yourself you should talk to your system administrator to get this information.

Usage notes

Upon execution, CalcIt uses ssh to launch slave processes on all available nodes through an auto generated script called start_slaves.sh. This script sources your ~/.bash_profile in order to give you a chance to set up your paths correctly (look elsewhere in this README for instructions on how to do that) It is important that CalcIt is in the python path (PYTHONPATH environment variable) when executing, otherwise the program will hang.

Extending CalcIt

It is quite straightforward to extend CalcIt with either your own program or by extending it to allow for a different runtype.