diff --git a/paper/paper.md b/paper/paper.md index a7f9736..e937449 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -105,7 +105,7 @@ Python dictionary for starting strucscan from a python shell or a Jupyter Notebo 2. *Initialization of workflow* -Based on the input from the user, strucscan generates of list of all necessary calculations by looping +Based on the input from the user, strucscan generates a list of all necessary calculations by looping over the list of given structures and the list of tasks. In the context of materials properties, a common task is the full relaxation of a crystal structure from an initial guess of the atomic positions and simulation cell to a configuration that takes a minimum @@ -127,7 +127,7 @@ calculation. 3. *Execution of tasks* -After the initialization, strucscan identifies the status of each *job* by checking if the expected +After the initialization, strucscan identifies the status of each job by checking if the expected folders exist in the data tree, if it is waiting or running in the scheduler, if it is finished or if an error occurred. Depending on the status, strucscan will create the necessary input files, start the calculation or handle an error. This stage is repeated until the list of jobs is complete. @@ -147,7 +147,7 @@ or compound. # Acknowledgements -The authors acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG) through project C1 +The authors acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG) through project C1 of the collaborative research center SFB/TR 103 (DFG project number 190389738). # References