Lori A. Burns

error handling in v2

1

For public visibility, I'm collecting here issues and tweaks relevant to error handling in QCElemental schema models and QCEngine harnesses. No changes for v1; these are for v2. See #323...

Csse tdmb 537h

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

point charges for psi4, nwc, cfour

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

message for required software

1

When running a manybody calc w/o qcmanybody installed, I hear it shows as "running" but actually fails silently. There might be something in the logs (overwritten now). There should probably...

test Julia/PowerModels in CI

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- [x] tests grid2op calling PowerModels.jl via PandaModelsBackend, PandaPower, and PandaModels.jl . See figure at https://github.com/MOSSLab-MIT/PandaModelsBackend for orientation. - [x] show how to get and install Julia and power software....

Py314

10

## Description Note this needs pydantic `2.12.0b1` to work for python `3.14` ### top-level import clean ``` python -c "import qcelemental" ``` ``` python -c "import qcelemental.models" ``` ### qcschema...

avoid uncontrollable printing

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## Description Addresses #368 as stated. I moved the printing to the error msg and allowed verbose to be passed through from Mol creation. But I wonder if your trouble...

last qcschema-v1-only release

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

start py314 and psi4

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

add OpenTrustRegion

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This is a library providing 2nd-order orbital optimization for quantum chemistry. It's written in Fortran with C and Python interfaces. There's a primary compiled lib and an extra compiled test...