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Running on HPC

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Status: Open.

#23 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

HPC setup: use <code>python -m</code> always

Status: Open.

#22 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

Exciton: add explanation of excitation labels in the main text

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Status: Open.

#21 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

Installation instructions: highlight the instructions for non-PDC machines

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Status: Open.

#20 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

MP2 notebook: clarify the transition from chemist's to physicist's notation

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Status: Open.

#19 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

How to keep solved and unsolved notebooks in sync?

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questionFurther information is requestedFurther information is requested

Status: Open.

#18 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

Add instructions to reconnect to kernel

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Status: Open.

#17 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

RH-SCF notebook: show orthogonalization forward- and back-transformation formulas

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Status: Open.

#16 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

RH-SCF notebook: definition of h

bugSomething isn't workingSomething isn't working

Status: Open.

#15 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

RH-SCF notebook misses einsum figure

bugSomething isn't workingSomething isn't working

Status: Open.

#14 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

Add notebook with code to plot EAS and ECD spectra

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Status: Open.

#13 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021

Consider adding a mini-tutorial/cheatsheet on NumPy

next-iteration

Status: Open.

#12 In ENCCS/veloxchem-workshop;

· robertodr opened on May 12, 2021