llnl/mgmol

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MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.

Stars: 47
Forks: 15
Open beginner issues: 0
Indexed issues: 10
Avg merge: 12h 20m
Merged PRs (30d): 3

Dominant language: C++
License: No license data
Last GitHub push: Sep 11, 2026
Latest indexed: Sep 19, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed

Beginner friendly Everything

Open All

10 open issues indexed

`nullptr` initialization of pointer member variables in class definition Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 35/100

llnl/mgmol#223 · Opened Apr 19, 2024
MGmol namespace Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

llnl/mgmol#213 · Opened Nov 1, 2023
MGmol as a library Open

enhancement

llnl/mgmol#211 · 1 assignee · Opened Oct 27, 2023
LBFGS restart Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

llnl/mgmol#196 · Opened Dec 20, 2021
List of atoms in single HDF5 output incorrect Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 25/100

llnl/mgmol#188 · Opened Jun 1, 2021
Offload MGkernelExtend3D() function Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 35/100

llnl/mgmol#180 · Opened Mar 13, 2021
Offload MGkernelRestrict3D() function Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 35/100

llnl/mgmol#179 · Opened Mar 13, 2021
Chebyshev approximation for DM and Entropy calculation Open

enhancement

llnl/mgmol#19 · 1 assignee · Opened Aug 12, 2019
Avoid replicated code in evaluation of potential on mesh Open

enhancement

llnl/mgmol#11 · 1 assignee · Opened Jul 22, 2019
Python script for post-processing electronic structure data for visualization Open

Difficulty 5/5 Over a week Newbie friendliness 15/100

llnl/mgmol#10 · Opened Jul 22, 2019

llnl/mgmol

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