Parallelize the screen driver over molecules - #97
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Add a jobs parameter (and -j/--jobs CLI flag; default 1 = serial). With jobs > 1 the molecules run in a ProcessPoolExecutor over a module-level, picklable worker (_run_job) -- process-based because each job changes the working directory via os.chdir, so threads would race. Per-job error isolation, resume (skip completed), atomic incremental writes, and deterministic input-order output are all preserved. Tests use a synchronous fake executor to exercise the parallel branch without real subprocesses. Closes #96
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #97 +/- ##
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+ Coverage 96.96% 97.02% +0.06%
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Files 28 28
Lines 1714 1749 +35
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+ Hits 1662 1697 +35
Misses 52 52
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Address review of the parallel screen: - Reject duplicate molecule names in _load_jobs (names key both the result record and the per-molecule directory, so a collision would drop a result and race two parallel jobs into the same directory). - Convert a dead worker process (BrokenProcessPool / OOM) into a per-job error record instead of aborting the whole screen. - Cap the pool at min(jobs, len(pending)). Add tests for duplicate-name rejection, worker-partial picklability (which the in-process fake executor can't catch), reversed completion order, and worker-death survival.
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screenran molecules serially; each job already runs in its own isolated directory, so the loop is embarrassingly parallel.jobsparameter onscreenand-j/--jobsCLI flag (default 1 = serial, unchanged behaviour).jobs > 1, molecules run in aProcessPoolExecutorover a module-level, picklable worker (_run_job). Process-based because_run_thermochanges the working directory viaos.chdir(api.py:503), so threads would race on the process-global cwd.The parallel branch is tested with a synchronous fake executor (so monkeypatched engines apply and no real subprocess/binary is needed): order preservation, failure isolation, and a
jobs < 1guard. Full patch coverage.Closes #96