Repository navigation
Progress records for MOPAC and the other codes without progress patterns #303
Description
From the 9.0.0 release test (Linux, 2026-10-12). Progress records for finished calculations (built from the stored output, 9.0.0) work for ECCE-QM, ORCA, Gaussian and NWChem. MOPAC (and any other code without [PROGRESS] entries in its .desc) gets no record. Add progress patterns for MOPAC (SCF cycles, EF optimisation steps, FORCE) and check QE, GROMACS, CP2K.
Activity
MOPAC progress: FORCE as point k of 3N, SCF, gradient target (#303)
ohlincha commentedon Oct 13, 2026
In 9.0.1 (f5b9404): MOPAC FORCE runs show the point reached (k of 3N), the SCF is marked converged, and the final gradient has its cutoff as a target. MOPAC already had a record for the finished ammonia example in 9.0.0. SCF cycles appear only when MOPAC prints them (keyword PL). Quantum ESPRESSO and GROMACS already cover what their output prints; CP2K has no code registration yet.