Dear all,I have a lot of calculations in which wfn files were saved but not fchk files. I need to load those wfn files and use fchk_writer to write this wave function object to be used in gdma analysis. I hope there is a way to do so otherwise it will be a total waste of time redoing all these calculations. I hope anyone can help me in this.
I might be wrong here but since the fchk_writer only depends on state of the wavefunction, you should be able to write the wfns to the file using fchk_writer. Are you using pickle dump and load utilities ?
For a similar usecase with writing of cube files, I thought I could use pickled wfn, but it fails to pickle.load the wfn file.
How do you pickle dump and load calculated wfn’s?
general solution to this is an open issue