Hi,
I modifying the default template to add the solvent but it didn't found it, instead when I used the simple.md it works.
I defined in this way:
{% set label_value = (('Charge' , charge),
('Multiplicity', mult),
('Stoichiometry', stoichiometry),
('Solvent', solvent),
('Electronic Energy (Eh)', electronic_energy),
('Sum of electronic and zero-point Energies (Eh)', zeropointenergy),
('Sum of electronic and thermal Energies (Eh)', thermalenergy),
('Sum of electronic and enthalpy Energies (Eh)', enthalpy),
('Sum of electronic and thermal Free Energies (Eh)', freeenergy),
('Number of Imaginary Frequencies', imaginary_freqs),
)
%}
| Datum |
Value |
| {% for label, value in label_value %} |
|
| {% if missing or value != missing %} |
|
| {{label.ljust(48)}} |
{{value |
| {% endif %} |
|
Thanks!!
Hi,
I modifying the default template to add the solvent but it didn't found it, instead when I used the simple.md it works.
I defined in this way:
{% set label_value = (('Charge' , charge),
('Multiplicity', mult),
('Stoichiometry', stoichiometry),
('Solvent', solvent),
('Electronic Energy (Eh)', electronic_energy),
('Sum of electronic and zero-point Energies (Eh)', zeropointenergy),
('Sum of electronic and thermal Energies (Eh)', thermalenergy),
('Sum of electronic and enthalpy Energies (Eh)', enthalpy),
('Sum of electronic and thermal Free Energies (Eh)', freeenergy),
('Number of Imaginary Frequencies', imaginary_freqs),
)
%}
Thanks!!