Optimization Workspaces

When writing the setup file, you enter a CREATE_NEW_STORE_FILE command which creates a PARROT workspace file. Alternatively, select an existing PARROT workspace file with SET_STORE_FILE. The workspace file is automatically updated and saved with the latest optimization results (after each use of the OPTIMIZE_VARIABLES command). You can also explicitly instruct Thermo‑Calc to save the workspace using SAVE_PARROT_WORKSPACES. If you want to get rid of your latest changes and return to the state of your workspace when it was last saved, use READ_PARROT_WORKSPACES.

When the PARROT workspace is saved, parts of the POLY and GIBBS workspaces are also saved to the PARROT workspace file, along with the PARROT workspace itself. Using the POLY command SAVE_WORKSPACES creates a new POLY3 file, nothing is saved to the PARROT workspace file.

If you do any POLY calculations based on data in the current workspace file, then a *.POLY3 file is created, which contains a copy of the current set of parameters. If you continue on your optimization and read the old *.POLY3 file, then the new set of parameters is overwritten with the old set. It is therefore recommended that you never read a *.POLY3 or *.GES5 file while you are doing an optimization.