Lori A. Burns

python library linking

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Currently the EinsumsPy module is using `pybind11::embed`, which links the python library, rather than `pybind11::module`, as it should. All the usual symbol errors if you try to downgrade to module....

## Description This is enough to get https://github.com/conda-forge/forte-feedstock/pull/8 to build, but the [main test](https://github.com/conda-forge/forte-feedstock/blob/main/recipe/test_forte.py) is [failing](https://dev.azure.com/conda-forge/feedstock-builds/_build/results?buildId=1230048&view=logs&j=d818e662-7181-5ce9-b265-50d03742b7af&t=367317f3-9b77-59ac-9e12-e56370c98acd&l=2888). Could someone check that that test is still in a good state? ## User...

## Description There's been a strange error message the past few weeks on Windows at runtime that's fixed by `libgcc

## Description See NOTES and ## User API & Changelog headlines - [x] 52 *pCV(X+d)Z and *pwCV(X+d)Z basis sets have been deprecated as having an unhealthy combination of d-function exponents...

## Description ## Dev notes & details - [x] Don't try to read this. This is the annual copyright update and samples/regeneration Pr ## Questions - [ ] Question1 ##...

tidy and document QCVariables intf, throw conv err geometric

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## Description ## User API & Changelog headlines - [x] geometric bug fixed (see below) - [x] `core.get_variable`, `core.get_variables`, `core.get_array_variable`, `core.get_array_variables`, `core.Wavefunction.get_variable`, `core.Wavefunction.get_array`, `core.Wavefunction.set_array`, `core.Wavefunction.arrays`, ## Dev notes & details...

timer file as dict object

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## Description This is something I was working on June 2024 to make `timer.dat` accessible as a python object. It sort of works (see example below on tu1) but isn't...

## Description For a long time, this PR was parsing + diffuse charges. Now it's just diffuse charges. ## User API & Changelog headlines ## Dev notes & details -...

#3103/#3099: minimum Libxc v6.1 ## Required Dependency Changes ## New Methods * #3157 Added Python interface (Pybind) for building LS-THC quantities that allow for rapid prototyping of new methods involving...

Csse layout 536g

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## Description ## Changelog description ## Status - [ ] Code base linted - [ ] Ready to go