Manual:Migrating to Octopus 3.0

From OctopusWiki

Some small changes were introduced in Octopus 3.0 and later versions that make it uncompatible with files from previous version. This page lists the issues that may appear and how to solve them.

Contents 1 Input variables 2 Output directories 3 Restart file format 4 Recovering old restart files

Input variables

Some variables changed name or change format. If an obsolete variable is found, Octopus will stop and will tell you the variable that replaces it.

• Units, UnitsInput and UnitsOutput now take a named option as argument instead of a string. So

Units = "eVA"

should be replaced by

Units = ev_angstrom

. The code will stop if the old format is encountered.

• XFunctional and CFunctional were replaced by XCFunctional, for example

XFunctional = lda_x
CFunctional = lda_c_vwn

must be replaced with

XCFunctional = lda_x + lda_c_vwn

.

• TDLasers was replaced by TDExternalFields.
• Some options for CalculationMode were renamed.

Output directories

Some directories in octopus output were renamed, restart files now are stored under restart/ instead of tmp/. Files previously found under status/ are now located in exec/.

Restart file format

Octopus writes restart files in a binary format, this format has been updated and improved. As a result Octopus is no longer able to restart automatically the calculation of a run performed with older versions.

Recovering old restart files

If you really need to recover your old restart files, first you have to generate NetCDF restart files with your old version of Octopus. Then you will have to rename the tmp/ directory to restart/ and remove the restart_ prefix from its subdirectories, for example tmp/restart_gs/ now should be called restart/gs/.

Now you can run Octopus 3.0 and it will find your restart information.