Issues

• Name change for MDMC and a project logo

  enhancementPT
  ISISNeutronMuon/MDMC#1716 · Filter by author ChiCheng45 opened on Sep 9, 2026

• Update workflows README.md

  documentationPT
  ISISNeutronMuon/MDMC#1710 · Filter by author MBartkowiakSTFC opened on Aug 21, 2026

• Add local optimisation methods and penalty functions to MDMC and derivatives of FoM

  enhancementPT
  ISISNeutronMuon/MDMC#1701 · Filter by author ChiCheng45 opened on Jul 15, 2026

• Use I(q,t) for fitting instead of S(q,w)

  enhancementPT
  ISISNeutronMuon/MDMC#1693 · Filter by author MBartkowiakSTFC opened on Jun 8, 2026

• Update MDMC so that it can deal with log s-values

  bugPT
  ISISNeutronMuon/MDMC#1692 · Filter by author ChiCheng45 opened on Jun 2, 2026

• Crash with sqw data which only has a single value of q

  bugPT
  ISISNeutronMuon/MDMC#1691 · Filter by author ChiCheng45 opened on May 29, 2026

• S(q,w) calculations are slow compared to MD with GPU

  bugPT
  ISISNeutronMuon/MDMC#1687 · Filter by author ChiCheng45 opened on May 21, 2026

• Add intermediate scattering function and other results to results dump file

  enhancementPT
  ISISNeutronMuon/MDMC#1685 · Filter by author ChiCheng45 opened on May 21, 2026

• Add relative scaling of variables in CMA-ES optimisation

  enhancementPT
  ISISNeutronMuon/MDMC#1684 · Filter by author MBartkowiakSTFC opened on May 15, 2026
  2

• Write bond information into H5MD trajectories

  enhancementPT
  ISISNeutronMuon/MDMC#1683 · Filter by author MBartkowiakSTFC opened on May 15, 2026

• Include optimisation step in dump file name

  enhancementPT
  ISISNeutronMuon/MDMC#1682 · Filter by author MBartkowiakSTFC opened on May 15, 2026

• Why are the atom IDs different to their index in universe.atoms

  bugPTquestion
  ISISNeutronMuon/MDMC#1668 · Filter by author ChiCheng45 opened on Apr 29, 2026

• Replace pylammps with lammps or remove pylammps entirely as pylammps should not be used for production

  bugPT
  ISISNeutronMuon/MDMC#1665 · Filter by author ChiCheng45 opened on Apr 24, 2026
  1

• Does MDMC OPLS-aa force field follow OPLS-aa properly for the lj/coul interaction when lammps engine is used?

  bugPTquestion
  ISISNeutronMuon/MDMC#1663 · Filter by author ChiCheng45 opened on Apr 23, 2026

• Units objects do not work as expected when used with math operations.

  bugPT
  ISISNeutronMuon/MDMC#1662 · Filter by author ChiCheng45 opened on Apr 20, 2026

• "No data" data points in the experimental data changes the FoM

  bugPT
  ISISNeutronMuon/MDMC#1653 · Filter by author ChiCheng45 opened on Mar 20, 2026
  

• MDMC should interpolate computational results to the experimental

  bugenhancementPT
  ISISNeutronMuon/MDMC#1652 · Filter by author ChiCheng45 opened on Mar 20, 2026
  1

  

• Inconsistent FoM with use_FFT True and False

  bugPT
  ISISNeutronMuon/MDMC#1648 · Filter by author ChiCheng45 opened on Mar 17, 2026

• Migrate testing to OpenMM

  P5testing
  Feature

  ISISNeutronMuon/MDMC#1646 · Filter by author oerc0122 opened on Mar 16, 2026 · Prototype

• Autoequilibrate using external packages or other methods

  enhancementPT
  ISISNeutronMuon/MDMC#1644 · Filter by author ChiCheng45 opened on Mar 13, 2026

• Use of OMP_NUM_THREADS is unclear/misleading

  bugPT
  ISISNeutronMuon/MDMC#1643 · Filter by author ChiCheng45 opened on Mar 13, 2026

• Universe doesn't fill to the number density very well

  bugPT
  ISISNeutronMuon/MDMC#1641 · Filter by author ChiCheng45 opened on Mar 11, 2026

• GPO minimizer not working as expected

  bugPT
  ISISNeutronMuon/MDMC#1628 · Filter by author ChiCheng45 opened on Mar 9, 2026
  2

• default logging level leads to unreadable output

  bugP4
  ISISNeutronMuon/MDMC#1557 · Filter by author alexhroom opened on Jun 18, 2025 · Release
  

• Refactor scanning factories to be register factories

  housekeepingP2
  ISISNeutronMuon/MDMC#1541 · Filter by author alexhroom opened on May 1, 2025