Most importantly, now all modules are moved to siman package
be careful updating your code
new regime for calc_method in add_loop:
'Monte-Carlo' - Monter Carlo simulation above DFT
sshpass parameter in clusters now can take 'proxy' value. this allows to connect cluster with sshpass using proxy.
TODO: now proxy server and path to password is hardcoded in run_on_server(), push_to_server() and download()
new attibute added to calculation objects: self.cluster - dictionary with all parameters for cluster
read_poscar() moved from classes.py to inout.py as a separate function
new type 'void' with Z = 300 added to system. It is not written in POSCAR. Be carefull, bugs are expected,
since cl.add_potcar() and cl.calculate_nbands() are affected
BUGS:
bug related to the wrong reading of forces with selective dynamics was fixed (st.select was used from init, while in end the order of atoms can change)
now in the end structure is always created as new one. So, no i
but with incorrect writing of magmom in the case of atom reordering for poscar was fixed;
warning! if you provide magmom in set, than you should take care that the provided order is consistent with that in generated POSCAR