Issues

• python EOL

  MolSSI/QCSchema#88 · Filter by author e-kwsm opened on Jun 15, 2025

• isort -rc is deprecated

  MolSSI/QCSchema#87 · Filter by author e-kwsm opened on Jun 15, 2025

• How to represent periodic systems in QCSchema?

  MolSSI/QCSchema#86 · Filter by author aizvorski opened on Jun 10, 2024
  3

• How to store gradients and hessians?

  MolSSI/QCSchema#85 · Filter by author aizvorski opened on Jun 10, 2024
  1

• Additional tensorial properties: pair with QCEl#241

  MolSSI/QCSchema#78 · Filter by author bgpeyton opened on Sep 24, 2020
  2

• multipole storage

  MolSSI/QCSchema#70 · Filter by author loriab opened on Mar 3, 2020
  3

• Keeping QCSchema in sync with QCElemental

  MolSSI/QCSchema#68 · Filter by author mattwelborn opened on Jan 23, 2020
  20

• Charges (AKA populations)

  enhancement
  MolSSI/QCSchema#67 · Filter by author mattwelborn opened on Dec 2, 2019
  2

• QCSchema with PBC?

  MolSSI/QCSchema#66 · Filter by author awvwgk opened on Sep 17, 2019
  23

• ordering of lists in Molecule schema

  MolSSI/QCSchema#55 · Filter by author loriab opened on Oct 23, 2018
  10

• molecule extensions for zmat and efp

  MolSSI/QCSchema#52 · Filter by author loriab opened on Oct 18, 2018

• Basis issue orderings

  MolSSI/QCSchema#45 · Filter by author vivacebelles opened on Apr 23, 2018
  5

• Multi-method properties

  MolSSI/QCSchema#39 · Filter by author dgasmith opened on Mar 30, 2018
  8

• Request wavefunction data returns

  MolSSI/QCSchema#38 · Filter by author dgasmith opened on Mar 30, 2018
  11

• Chemical identity information for non-QM packages

  MolSSI/QCSchema#35 · Filter by author davidlmobley opened on Jan 16, 2018
  35

• Multiple conformations in a single file?

  MolSSI/QCSchema#34 · Filter by author leeping opened on Jan 6, 2018
  16

• QC-JSON working prototype -- Jmol

  MolSSI/QCSchema#32 · Filter by author BobHanson opened on Dec 15, 2017
  3

• Units and conversion factors

  MolSSI/QCSchema#30 · Filter by author BobHanson opened on Dec 15, 2017
  2

• Versioning Issues

  MolSSI/QCSchema#27 · Filter by author dgasmith opened on Dec 1, 2017

• CSI JSON-LD

  MolSSI/QCSchema#19 · Filter by author bwang2453 opened on Oct 11, 2017

• Add item to "existing JSON efforts"

  MolSSI/QCSchema#18 · Filter by author mkhorton opened on Oct 11, 2017
  5

• How to represent large arrays

  MolSSI/QCSchema#15 · Filter by author tovrstra opened on Aug 18, 2017
  17

• Detailed molecular basis set specification (output of a calculation, not input)

  MolSSI/QCSchema#12 · Filter by author tovrstra opened on Aug 18, 2017
  38

• Geometry unit conversion factor

  MolSSI/QCSchema#8 · Filter by author loriab opened on Aug 1, 2017
  10

• Reserved Fields

  MolSSI/QCSchema#7 · Filter by author loriab opened on Aug 1, 2017
  10