maserasgroup-repo / pyssian-utils Goto Github PK

When pyssian-thermo.py script reads an output with a total -1 charge, an error message (as depicted below) pops up:
I guess it might be due to the minus symbol?

Traceback (most recent call last):
File "/home/lmoran/Documents/VirtualEnvironment/python3/bin/pyssian-thermo.py", line 75, in
raise e
File "/home/lmoran/Documents/VirtualEnvironment/python3/bin/pyssian-thermo.py", line 72, in
U = potential_energy(GOF,args.Method)
File "/home/lmoran/Documents/VirtualEnvironment/python3/lib/python3.7/site-packages/pyssianutils/functions.py", line 74, in potential_energy
energy = GOF.get_links(508)[-1].energy
IndexError: list index out of range

I can send you an example file.

Thank you,
Lucía

In pyssian-tddft-cubes.py when the input is a gaussian calculation of a unrestricted wavefunction, the contributions should not be multiplied by 2. They should only be squared.

Current code has the possibility to not ignore the "reversed"/virtual transitions when calculating the contributions yet it is not possible to use it due to not appearing in the command line options.

When a certain orbital appears as donor and acceptor in the transitions, the contribution as acceptor should be different from the contribution as donor.

This situation should only happen for virtual transitions (the ones that appear in gaussian output as "<-" instead of "->"). If it happens within the non-virtual transitions, it should raise an Error to inform the user.

This issue was moved from the pyssian repository:

Executing the pyssian-asinput script it creates the inputs but pops the following error:

Processing File TS34_adduct_2_Hcat6_conf2-3.out
Traceback (most recent call last):
File "/home/dummy/Documents/VirtualEnvironment/python3/bin/pyssian-asinput.py", line 324, in
SubmitLines.append(submitline(item[1],args.software))
File "/home/dummy/Documents/VirtualEnvironment/python3/bin/pyssian-asinput.py", line 128, in submitline
queue = QUEUES[nprocs]
KeyError: 36