Search results

Should Integrator Validation Use Same Integrator as Production?

Status: Open.

#253 In shirtsgroup/physical_validation;

· EidRashed opened on Jun 29, 2025

Equipartition test with OpenMM output.

Status: Open.

#252 In shirtsgroup/physical_validation;

· EidRashed opened on Jun 15, 2025

Update versioneer?

Status: Open.

#250 In shirtsgroup/physical_validation;

· lilyminium opened on Dec 4, 2024

GROMACS build issues causing CI failures

Status: Open.

#233 In shirtsgroup/physical_validation;

· mattwthompson opened on Oct 10, 2023

Rewrite Data Classes Using Pydantic

improvement

new feature

Status: Open.

#71 In shirtsgroup/physical_validation;

· SimonBoothroyd opened on Apr 28, 2020

·  

Future

Remove legacy version shipped with GROMACS

Status: Open.

#68 In shirtsgroup/physical_validation;

· ptmerz opened on Apr 28, 2020

·  

Future

Check / prove that integrator test is valid for temperature / pressure coupling

documentation

Status: Open.

#67 In shirtsgroup/physical_validation;

· ptmerz opened on Apr 28, 2020

·  

Future

Investigate physical validation of anisotropic pressure coupling

new feature

Status: Open.

#60 In shirtsgroup/physical_validation;

· ptmerz opened on Apr 28, 2020

·  

Future

Evaluate use of other packages reading molecular simulation result files

question

Status: Open.

#55 In shirtsgroup/physical_validation;

· ptmerz opened on Apr 28, 2020

·  

Future

Add parser for AMBER

new feature

Status: Open.

#53 In shirtsgroup/physical_validation;

· ptmerz opened on Apr 28, 2020

·  

Future

Add parser for HOOMD

new feature

Status: Open.

#52 In shirtsgroup/physical_validation;

· ptmerz opened on Apr 28, 2020

·  

Future

Generating machine-readable results

new feature

Status: Open.

#34 In shirtsgroup/physical_validation;

· mrshirts opened on Jul 19, 2018

·  

Future