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python EOL

Status: Open.

#88 In MolSSI/QCSchema;

· e-kwsm opened on Jun 15, 2025

<code>isort -rc</code> is deprecated

Status: Open.

#87 In MolSSI/QCSchema;

· e-kwsm opened on Jun 15, 2025

How to represent periodic systems in QCSchema?

Status: Open.

#86 In MolSSI/QCSchema;

· aizvorski opened on Jun 10, 2024

How to store gradients and hessians?

Status: Open.

#85 In MolSSI/QCSchema;

· aizvorski opened on Jun 10, 2024

C-compatible QCSchema implementation

Status: Open.

#82 In MolSSI/QCSchema;

· awvwgk opened on Jan 20, 2022

Additional tensorial properties: pair with QCEl#241

Status: Open.

#78 In MolSSI/QCSchema;

· bgpeyton opened on Sep 24, 2020

multipole storage

Status: Open.

#70 In MolSSI/QCSchema;

· loriab opened on Mar 3, 2020

Keeping QCSchema in sync with QCElemental

Status: Open.

#68 In MolSSI/QCSchema;

· mattwelborn opened on Jan 23, 2020

Charges (AKA populations)

enhancement

Status: Open.

#67 In MolSSI/QCSchema;

· mattwelborn opened on Dec 2, 2019

QCSchema with PBC?

Status: Open.

#66 In MolSSI/QCSchema;

· awvwgk opened on Sep 17, 2019

ordering of lists in Molecule schema

Status: Open.

#55 In MolSSI/QCSchema;

· loriab opened on Oct 23, 2018

molecule extensions for zmat and efp

Status: Open.

#52 In MolSSI/QCSchema;

· loriab opened on Oct 18, 2018