Perform some validation

[kjappelbaum]

According to the RASPA manual, the actual .cif that is used is the one in ./Movies/System_0. It would be good to compare the actual input and the one in this folder to check if RASPA read all loops, especially the charges correctly. In some cases I saw some rounding to happen, so one could use `PyCifRw" to extract the loops in both cifs and compare if

• the fractional coordinates
• the charges
  are correctly read by RASPA.

Something that is also a common issue, but a bit harder to implement is to check if the atom types are read correctly. There might be different issues that one encounters:

• Some atoms types are not read correctly and RASPA prints NO Interactionin the output file when we would actually expect interaction
• There is this issue with short labels overwriting longer ones.

One easier check might hence be to just extract the atomic symbols (using aseor pymatgen and then to compare if all of them also appear in the output. If not, I would print a warning.

Similarly, I would think about introducing a warning about e.g. negative hydrogens that can yield to non-physical interactions. Of course, hydrides have negative hydrogens but I would guess that in the most common applications of RASPA negative charges would be something un-usual.

Linking @danieleongari for notice.

[kjappelbaum]

Additional useful validation might be to parse for the blocked pockets in the output to check if RASPA correctly read the zeo++ block file

[kjappelbaum]

The conversion factor gr/gr seems to sometimes be off by E3. One could check for that.