Deepansh Srivastava

All calculations in mrsimulator assume solid-state NMR spectrum simulation averaging over thoughts of orientations over multiple sidebands. For liquid state NMR simulation, only isotropic contributions are relevant, and therefore, computing...

Test coverage for - ST1_VAS - ST2_VAS

The current implementation is limited to 2 spectral dimensions because of the two-dimensional powder interpolation scheme. Remove the upper bound by - Expanding the interpolation scheme to three or higher...

At present, the gamma angle averaging uses the brute force method. Implement an interpolation scheme to optimize the averaging.

Include `EulerAngles` class in mrsimulator ```py class EulerAngles: alpha: float beta: float gamma: float ``` Define a method `__add__` to add two Euler angle. ```py e1 = EulerAngles(alpha=0.5, beta=3.14, gamma=1.14)...

[WIP] Add support for MPContribs.

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- [ ] Convert each sites to mpcontribs card.

Automatically create SpinSystem objects from Gaussian and CASTEP outputs.

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**Describe the reason for the request** An update feature to automatically create `mrsimulator` `SpinSystem` objects from Gaussian and CASTEP outputs. The alternative, manually creating spin-systems, works but gets tedious.