Manual: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.
- Libxc is now an independent library. To compile Octopus 4.0.0 you will have to compile libxc 1.1.0 first. These are the short instructions to compile it (we assume that libxc will be installed in $DIR, this can be the same directory where Octopus is going to be installed):
tar -xvzf libxc-1.1.0.tar.gz cd libxc-1.1.0 ./configure --prefix=$DIR make make install
Now, when configuring Octopus pass the option --with-libxc-prefix=$DIR.
- The configure option for the location of netcdf and etsf_io are --with-netcdf-prefix and --with-etsf-io-prefix.
- is now called .
- oct-cross_section was renamed to oct-propagation_spectrum.
- oct-broad was renamed to oct-casida_spectrum.
- The format for oct-help has changed. Now -s is used instead of search, -p instead of show, and -l instead of list.
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.
- , and 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 , for example
XFunctional = lda_x CFunctional = lda_c_vwn
must be replaced with
XCFunctional = lda_x + lda_c_vwn
- TDLasers was replaced by .
- Some options for were renamed.
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.