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This PR adds a small python Client class, which can be used in other codes to easily implement a new force driver as well as adds input files to provide...

Should use the method that computes the spring term to calculate the ratio of the Boltzmann weights for the metropolis exchange.

Dear dev's I am interested in using iPi as a backend communicator with a DFT program (in this case Siesta) by implementing my own dynamics class in Python, possibly on...

It would be useful/necessary to write the phonon branch in such a way that it can be called from another type of calculation when it is necessary to compute a...

enhancement

Exit file is removed once used. Code structure is improved to remove code duplication - only `Softexit` performs checking. As a bonus, we now also check for the file `EXIT_`...

enhancement
WIP

Currently in the replay mode first step is initialized from the init file and then the first frame of the replay is taken into account. While it is not a...

enhancement

Hi, For some context, I have hooked up a potential to the driver code which comes with i-PI as this is probably the easiest way to use a personal potential...

Because of which some tests crash. Looking the errors it seems that the tests are launched in the wrong directory. For now I have added a warning when number of...

Hi, I was told to open an issue here about it. When trying to do the dftb+ examples I realized that the input files are a bit outdated. They are...

I am looking at some issues with propagation accuracy and this is useful to have. The same can be achieved by using PA-CMD and manually putting in omega_n as the...

enhancement
WIP