Search results

Try loading entire ThermoML archive

Status: Open.

#62 In openforcefield/dimsim;

· mattwthompson opened on Apr 1, 2026

Rework docs building

Status: Open.

#60 In openforcefield/dimsim;

· mattwthompson opened on Apr 1, 2026

Runtime type-checking of DataEntry?

Status: Open.

#56 In openforcefield/dimsim;

· mattwthompson opened on Mar 25, 2026

Re-use Evaluator's Substance classes?

Status: Open.

#40 In openforcefield/dimsim;

· mattwthompson opened on Feb 16, 2026

Use openff-packmol for initial coordinates?

system preparation

Status: Open.

#37 In openforcefield/dimsim;

· mattwthompson opened on Feb 12, 2026

Use RDKit newer than 2023

Status: Open.

#35 In openforcefield/dimsim;

· mattwthompson opened on Feb 10, 2026

Switch to Pixi

Status: Open.

#31 In openforcefield/dimsim;

· mattwthompson opened on Feb 9, 2026

Tooling updates

tooling

Status: Open.

#27 In openforcefield/dimsim;

· mattwthompson opened on Feb 4, 2026

Job progress logging

planning

Status: Open.

#22 In openforcefield/dimsim;

· chrisiacovella opened on Jan 20, 2026

Fault tolerance

planning

Status: Open.

#21 In openforcefield/dimsim;

· chrisiacovella opened on Jan 20, 2026

Add deduplication logic to CoordinateStore

Status: Open.

#20 In openforcefield/dimsim;

· lilyminium opened on Jan 13, 2026

Add functionality to evaluate the energy of a box with a given OpenMM system

Status: Open.

#19 In openforcefield/dimsim;

· lilyminium opened on Jan 13, 2026