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Add an option to convert PQ outputed .xyz trajectory to extended xyz format

featureNew feature or requestNew feature or request

Status: Open.

Feature

#121 In MolarVerse/PQAnalysis;

· Lucky-Armin opened on Mar 28, 2025

Feature: Write Restart-File with Moltype

featureNew feature or requestNew feature or request

Status: Open.

#119 In MolarVerse/PQAnalysis;

· galjos opened on Feb 12, 2025

CLI: xyz2rst tool

featureNew feature or requestNew feature or request

Status: Open.

#117 In MolarVerse/PQAnalysis;

· galjos opened on Jan 24, 2025

Energy File Reading with list of input files

featureNew feature or requestNew feature or request

Status: Open.

#112 In MolarVerse/PQAnalysis;

· Lucky-Armin opened on Aug 6, 2024

Case sensitivity for xyz2gen and gen2xyz CLI tools

featureNew feature or requestNew feature or request

Status: Open.

#105 In MolarVerse/PQAnalysis;

· Lucky-Armin opened on Jun 19, 2024

Thermal Expansion Coefficient

featureNew feature or requestNew feature or request

Status: Open.

#95 In MolarVerse/PQAnalysis;

· 97gamjak opened on Jun 4, 2024

Continue_input

featureNew feature or requestNew feature or request

Status: Open.

#90 In MolarVerse/PQAnalysis;

· 97gamjak opened on Jun 1, 2024

Adjust relative tolerance based on input

enhancementonly for internal usageonly for internal usage

Status: Open.

#75 In MolarVerse/PQAnalysis;

· 97gamjak opened on May 30, 2024

Extend FrameReader to be only a special case of a base class

featureNew feature or requestNew feature or request

Status: Open.

#68 In MolarVerse/PQAnalysis;

· 97gamjak opened on May 16, 2024

Implement ExtXYZ Reader

featureNew feature or requestNew feature or request

Status: Open.

#64 In MolarVerse/PQAnalysis;

· 97gamjak opened on May 14, 2024

Logger Stacktrace

external

Status: Open.

#44 In MolarVerse/PQAnalysis;

· 97gamjak opened on May 7, 2024

RDFLogFile

enhancementonly for internal usageonly for internal usage

Status: Open.

#42 In MolarVerse/PQAnalysis;

· 97gamjak opened on May 6, 2024