armaet

Patch to newest i-PI version

2

Some changes for an update to the latest i-PI version. Also added the functionality to sample the (N, V, $\sigma_a = 0$, T)-ensemble, where the cell volume is constrained but...

Hi When a CP2K evaluation fails (for example convergence criteria are not met), psiflow saves the `Geometry`-object with a `nan` energy. The comment line in the extended xyz file looks...

Replacing sockets with FFDirect

3

Overhaul of the client side of i-PI where sockets are now replaced by FFDirect, as mentioned in #85 and #88. For this a [PR](https://github.com/i-pi/i-pi/pull/466) was opened to include a dedicated...