TODO: benchmark example runs fail with crfac energy mismatch #70
Description
Problem
Running the benchmark harness on example datasets fails inside crfac with:
*** error (cr_rdcleed): numbers of energies do not match (lines: 0/n_eng: N)
Observed for:
examples/models/nicu/Ni111_Cu.{inp,bul,ctr}examples/models/nio/Ni111_2x2O.{inp,bul,ctr}
The generated *.res files only contain the header + beam list (no intensity lines), so crfac sees 0 data lines.
Repro (Ni111_2x2O)
cmake -S . -B build -DCMAKE_BUILD_TYPE=Release
cmake --build build --target csearch cleed_nsym crfac
CLEED_PHASE=/path/to/cleed/data/phase \
python3 tools/benchmarks/run_benchmarks.py \
--manifest /tmp/cleed_example_manifest.json \
--output-dir benchmarks/out \
--optimizers si \
--seeds 1 \
--max-evals 3 \
--csearch /path/to/build/src/search/csearch.app/Contents/MacOS/csearch \
--leed /path/to/build/src/leed_nsym/cleed_nsym.app/Contents/MacOS/cleed_nsym \
--rfac /path/to/build/src/rfac/crfac.app/Contents/MacOS/crfac
(See PR #68 comment for run artifacts.)
TODO
- Determine why
cleed_nsymoutputs only headers in*.resfor these examples. - Identify a known-good dataset and document required inputs (phase files, experimental data).
- Update benchmark harness docs once a valid example is confirmed.