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Fixed the unit error in documentation of phonon.py #17

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merged 5 commits into from
Jan 27, 2024
Merged

Fixed the unit error in documentation of phonon.py #17

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e9993fd
Update phonon.py
rul048 Jan 25, 2024
78516e5
Update phonon.py
rul048 Jan 25, 2024
301702d
Update phonon.py
rul048 Jan 25, 2024
f41deb2
Update phonon.py
rul048 Jan 27, 2024
74e8f11
Update phonon.py
rul048 Jan 27, 2024
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6 changes: 3 additions & 3 deletions matcalc/phonon.py
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Original file line number Diff line number Diff line change
Expand Up @@ -67,9 +67,9 @@ def calc(self, structure: Structure) -> dict:
thermal_properties:
{
temperatures: list of temperatures in Kelvin,
free_energy: list of Helmholtz free energies at corresponding temperatures in eV,
entropy: list of entropies at corresponding temperatures in eV/K,
heat_capacity: list of heat capacities at constant volume at corresponding temperatures in eV/K^2,
free_energy: list of Helmholtz free energies at corresponding temperatures in KJ/mol,
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thanks! can you add a code comment with a link to where the units are documented?

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@rul048 rul048 Jan 25, 2024 •
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How about just writing the comments and links here? Or it may affect the aesthetics of the source code.

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feel free to insert the link where you think best

entropy: list of entropies at corresponding temperatures in J/K/mol,
heat_capacity: list of heat capacities at constant volume at corresponding temperatures in J/K/mol,
}
}
"""
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