Updating to a new version

This page lists the issues that may appear when updating to a new version of Octopus and how to solve them.

Octopus 13

Variables

Octopus 11

Variables
Execution
Installation

Octopus 10

Execution

Octopus 8

Variables

Octopus 7

Variables

Octopus 6

Installation
Variables
Utilities

The oct-rotatory_strength utility has been removed. This utility is replaced by a new PropagationSpectrumType in oct-propagation_spectrum .

Octopus 5.0

Restart files

This version breaks the backwards compatibility of the restart files. Nevertheless, it is not too difficult to update the restart files generated with a previous version. Here is a summary of the changes and how to update the files:

Note that the mesh partition restart is also not compatible any more. In this case the partition needs to be recalculated, which is usually not a problem.

Variables

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

The datasets feature was removed. The input file of a calculation using datasets needs to be split into several independent input files.

Octopus 4.1

Installation

This version requires libxc 2.0.0 or higher, so it might be necessary to update libxc before installing Octopus.

Restart files

Casida restart file is incompatible with that generated by version 4.0. The new format avoids problems with restarting with a different number of states.

Octopus 4.0

Installation
Variables
Utilities

Octopus 3.0

Input variables

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


 Units = "eVA"

should be replaced by


 
 Units = eV_Angstrom

The code will stop if the old format is encountered.


 XFunctional = lda_x
 CFunctional = lda_c_vwn

must be replaced with


 XCFunctional = lda_x + lda_c_vwn
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.