List view

WIP: Outputunittest

enhancementNew feature or requestNew feature or request

testsuiteConcerning the testsuite of OPIConcerning the testsuite of OPI

Status: Merged (completed).

faccts/opinumber 170

#170 In faccts/opi;

· by nakul680 was closed on Feb 10, 2026

Update Output parse function for all available file combinations

enhancementNew feature or requestNew feature or request

Status: Closed (completed).

#171 In faccts/opi;

· by haneug was closed on Jan 19, 2026

Update Output

enhancementNew feature or requestNew feature or request

Status: Merged (completed).

faccts/opinumber 172

#172 In faccts/opi;

· by haneug was closed on Jan 19, 2026

extension to method block

enhancementNew feature or requestNew feature or request

side inputConcerning writing ORCA inputConcerning writing ORCA input

Status: Merged (completed).

faccts/opinumber 173

#173 In faccts/opi;

· by nakul680 was closed on Jan 29, 2026

fix to docu header

bugSomething isn't workingSomething isn't working

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Merged (completed).

faccts/opinumber 194

#194 In faccts/opi;

· by haneug was closed on Feb 9, 2026

Release/2.0 Fixes

Status: Merged (completed).

faccts/opinumber 196

#196 In faccts/opi;

· by haneug was closed on Feb 17, 2026

Optimize test suite

enhancementNew feature or requestNew feature or request

Status: Closed (completed).

Task

#164 In faccts/opi;

· by nakul680 was closed on Feb 18, 2026

OPI add testsuite

enhancementNew feature or requestNew feature or request

Status: Closed (completed).

Feature

#70 In faccts/opi;

· by timmyte was closed on Feb 18, 2026

Add additional getters, rename output models, support multiple gbw files

breaking changeIntroduces a backward-incompatible modification.Introduces a backward-incompatible modification.

enhancementNew feature or requestNew feature or request

side outputConcerning parsing ORCA outputConcerning parsing ORCA output

Status: Merged (completed).

faccts/opinumber 83

#83 In faccts/opi;

· by haneug was closed on Aug 7, 2025

Notebook for visualizing cube data from (localized-)MOs

documentationImprovements or additions to documentationImprovements or additions to documentation

enhancementNew feature or requestNew feature or request

side outputConcerning parsing ORCA outputConcerning parsing ORCA output

Status: Merged (completed).

faccts/opinumber 82

#82 In faccts/opi;

· by haneug was closed on Jul 28, 2025

print_graph function

enhancementNew feature or requestNew feature or request

side outputConcerning parsing ORCA outputConcerning parsing ORCA output

Status: Merged (completed).

faccts/opinumber 84

#84 In faccts/opi;

· by haneug was closed on Aug 19, 2025

Docu: Implemented automatic version detection.

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Merged (completed).

faccts/opinumber 115

#115 In faccts/opi;

· by timmyte was closed on Aug 27, 2025

Update notebooks

documentationImprovements or additions to documentationImprovements or additions to documentation

enhancementNew feature or requestNew feature or request

Status: Merged (completed).

faccts/opinumber 169

#169 In faccts/opi;

· by haneug was closed on Jan 12, 2026

Grep IR data with Grepper

enhancementNew feature or requestNew feature or request

side outputConcerning parsing ORCA outputConcerning parsing ORCA output

Status: Merged (completed).

faccts/opinumber 168

#168 In faccts/opi;

· by haneug was closed on Jan 12, 2026

pr_checks.yml: Small improvements.

enhancementNew feature or requestNew feature or request

Status: Merged (completed).

faccts/opinumber 136

#136 In faccts/opi;

· by timmyte was closed on Sep 17, 2025

add force parameter to Calculator.write_input() and created Calculator.create_and_run()

enhancementNew feature or requestNew feature or request

side executionConcerning execution of ORCAConcerning execution of ORCA

side inputConcerning writing ORCA inputConcerning writing ORCA input

Status: Merged (completed).

faccts/opinumber 124

#124 In faccts/opi;

· by nakul680 was closed on Sep 24, 2025

Input class unit tests

side inputConcerning writing ORCA inputConcerning writing ORCA input

testsuiteConcerning the testsuite of OPIConcerning the testsuite of OPI

Status: Merged (completed).

faccts/opinumber 145

#145 In faccts/opi;

· by nakul680 was closed on Dec 1, 2025

Update the ML-Notebook to use the settings similar to the OMol generation

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Merged (completed).

faccts/opinumber 161

#161 In faccts/opi;

· by cplett was closed on Dec 1, 2025

Improve Docker and GOAT usage

enhancementNew feature or requestNew feature or request

Status: Merged (completed).

faccts/opinumber 151

#151 In faccts/opi;

· by haneug was closed on Jan 8, 2026

Parsing of multiple xyz files in Structure

bugSomething isn't workingSomething isn't working

enhancementNew feature or requestNew feature or request

side inputConcerning writing ORCA inputConcerning writing ORCA input

Status: Merged (completed).

faccts/opinumber 138

#138 In faccts/opi;

· by haneug was closed on Sep 29, 2025

Adjust pytest hook wrapper to show an reduced error message

testsuiteConcerning the testsuite of OPIConcerning the testsuite of OPI

Status: Merged (completed).

faccts/opinumber 148

#148 In faccts/opi;

· by haneug was closed on Sep 29, 2025

Allow variable suffixes for gbw json files

enhancementNew feature or requestNew feature or request

side outputConcerning parsing ORCA outputConcerning parsing ORCA output

Status: Merged (completed).

faccts/opinumber 147

#147 In faccts/opi;

· by haneug was closed on Sep 30, 2025

Fixing some Windows compatibility issues

bugSomething isn't workingSomething isn't working

Status: Merged (completed).

faccts/opinumber 134

#134 In faccts/opi;

· by timmyte was closed on Sep 15, 2025

Arbitrary block variable

enhancementNew feature or requestNew feature or request

side inputConcerning writing ORCA inputConcerning writing ORCA input

Status: Merged (completed).

faccts/opinumber 61

#61 In faccts/opi;

· by nakul680 was closed on Oct 13, 2025

Add to PR workflow: multiple Python versions, MacOS and Windows, none orca tests

enhancementNew feature or requestNew feature or request

testsuiteConcerning the testsuite of OPIConcerning the testsuite of OPI

Status: Merged (completed).

faccts/opinumber 149

#149 In faccts/opi;

· by haneug was closed on Oct 13, 2025