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Fails to build from source

Status: Open.

#269 In lumol-org/lumol;

· vedranmiletic opened on Feb 9, 2024

Adding path integral Monte Carlo and path integral molecular dynamics

Status: Open.

#268 In lumol-org/lumol;

· amartyabose opened on Oct 26, 2021

Add an Ouput writting the initial configuration

A-User interface

E-Easy

Status: Open.

#248 In lumol-org/lumol;

· Luthaf opened on Sep 4, 2018

Use humantime crate in main

A-User interface

E-Easy

Status: Open.

#242 In lumol-org/lumol;

· Luthaf opened on May 14, 2018

Warn on unused keys in the input

A-Input

Status: Open.

#239 In lumol-org/lumol;

· Luthaf opened on Apr 4, 2018

Free energy differences due to potential scaling

A-System

Status: Open.

#212 In lumol-org/lumol;

· g-bauer opened on Oct 25, 2017

Allow user to provide a stress matrix in the input file for anisotropic barostat

A-Input

Status: Open.

#185 In lumol-org/lumol;

· Luthaf opened on Jun 8, 2017

Add move_all_rigid_molecules_cost function to GlobalCache

A-Monte-Carlo

A-Performance

Status: Open.

#184 In lumol-org/lumol;

· Luthaf opened on Jun 8, 2017

How do we introduce constraints?

A-System

Status: Open.

#142 In lumol-org/lumol;

· g-bauer opened on Apr 5, 2017

Specify molecules names in the input file

A-Input

Status: Open.

#137 In lumol-org/lumol;

· Luthaf opened on Apr 4, 2017

Mark <code>types::Array</code> indexing as unsafe

A-Performance

A-System

Status: Open.

#136 In lumol-org/lumol;

· Luthaf opened on Apr 4, 2017

Using squared distances vs. squared cutoff in force and energy loops

A-Performance

A-System

Status: Open.

#135 In lumol-org/lumol;

· g-bauer opened on Apr 4, 2017