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danielhollas
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Mar 8, 2025
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danielhollas
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Some small comments, thank you!
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| def read_data_direct_osc(self, excitation_energies_cm, oscillator_stregths): | ||
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| self.infile = "Test_Filename" #stores the filename |
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This is weird, but I'll clean this up later.
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Rep_sampler has been improved to define the conversion factors and ensure the same (eV) units are used for all read methods. As such, acetalcall has also been changed to do the conversion before read_direct_osc. |
Co-authored-by: Daniel Hollas <danekhollas@gmail.com>
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Added a new method to represample where oscillator strengths can be added directly addressing issue #20.