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MOKit

Status: Open.

#406 In theochem/iodata;

· PaulWAyers opened on Jun 29, 2026

Support TrexIO

Status: Open.

#384 In theochem/iodata;

· PaulWAyers opened on Jul 19, 2025

Error loading .wfx file created by Orca

Status: Open.

#383 In theochem/iodata;

· isolated-matrix opened on Jul 10, 2025

Feature request: Support OpenMolcas .h5 format and "contaminant" basis functions

Status: Open.

#375 In theochem/iodata;

· Jellby opened on Nov 8, 2024

Rename functions in iodata.formats submodules (?)

API breakingShould be done first to stabilize APIShould be done first to stabilize API

Status: Open.

#369 In theochem/iodata;

· tovrstra opened on Jul 9, 2024

·  

1.0.0

JSON QCSchema update

Status: Open.

#366 In theochem/iodata;

· tovrstra opened on Jul 8, 2024

fchk to FCIDUMP (with gbasis)

Status: Open.

#362 In theochem/iodata;

· paulandrewjohnson opened on Jul 5, 2024

Support GPAW

Status: Open.

#306 In theochem/iodata;

· marco-2023 opened on Jan 30, 2024

Computing Center of Mass

Status: Open.

#305 In theochem/iodata;

· FarnazH opened on Jan 9, 2024

Input writers for other quantum chemistry software

Status: Open.

#289 In theochem/iodata;

· PaulWAyers opened on Feb 26, 2022

Compute electronic energy/gradient(force) in IOData

Status: Open.

#287 In theochem/iodata;

· PaulWAyers opened on Feb 16, 2022

2-electron reduced density matrices

Status: Open.

#281 In theochem/iodata;

· PaulWAyers opened on Oct 6, 2021