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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 <code>iodata.formats</code> 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

Rename some fields read from PDB, to be more in line with PDB conventions

good 1st issueGood issue for beginnersGood issue for beginners

Status: Open.

#298 In theochem/iodata;

· tovrstra opened on May 8, 2023

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

Extract some information from results of <code>opt</code> and <code>scrf</code> Gaussian jobs

Status: Open.

#278 In theochem/iodata;

· FanwangM opened on Aug 23, 2021

Support *.mol files

Status: Open.

#269 In theochem/iodata;

· PaulWAyers opened on Jun 3, 2021