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The isoform2canonical mapper from Preethi is not using any API to retrieve the sequence for isoforms or canonical proteins but rather should come with his own sequence data basis (not database, I actu…
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![image](https://github.com/user-attachments/assets/29d428f5-9836-4f0b-a0f7-607a18c0f7ea)
![image](https://github.com/user-attachments/assets/37d131c6-9380-4295-8724-62ce0ce730d5)
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Published in [J. Chem. Phys. 158, 014103 (2023)](https://doi.org/10.1063/5.0133026).
I did some preliminary work in [the basis_set_exchange-historical branch](https://github.com/MolSSI-BSE/basis_s…
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https://youtu.be/68ABAU_V8qI?feature=shared&t=373
Useful for time series. Need to investigate a bit more, leaving a note here
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Dear west team,
I have a question about the BSE in West.
I tried to use "localization: N " when running the wbse_init.x and then do wbse.x for BSE spectrum.
But the Error message shows:
…
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Is there a fast (i.e. implemented in the engine) routine for the following? (or its transpose)
```m2
exponentMatrix = B -> transpose matrix apply(numcols B, c -> first exponents B_(0,c))
-- examp…
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Hi, very nice project. Very nice to be able to try out the adaptive CC(P;Q) method and others in an easy way.
I was curious whether it would be possible to get the CC natural orbitals in the AO bas…
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**Describe the bug**
Error generator projections require a Basis object and do not work with a basis name, i.e. 'pp'. This is not the expect behavior as listed in the documentation. The issue appears…
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`cycle_basis` and `minimum_cycle_basis` appear to not work for digraphs. Can we fix this? The error is below. I can't image that being a theoretical limitation, and from the error, I'm not sure it was…
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### What would you like sesh to do?
Apologies if this is already possible.
When using a default session along with a startup command, I would like to be able to clear that on a session basis usi…