Quick Start¶
This is the shortest way to use PESMaker.
1. Create or Edit run.yaml¶
Start from a template:
pesmaker init run.yaml
Edit the paths for your structures, VASP, GPUMD or LAMMPS-MACE, potentials, and scheduler templates.
Minimal examples are here:
2. Validate the YAML¶
pesmaker validate run.yaml
Fix any reported YAML problem before continuing.
3. Run Smart Next¶
pesmaker next run.yaml
This is the normal command.
You do not need to run generate, sample-setup, select, scf-setup,
collect, or train-setup one by one. next runs those local stages when
their inputs are ready.
If your YAML only has structure-generation settings, next generates the
structures and writes run.next.yaml. Edit that follow-up file with VASP and
submit paths, then run pesmaker next run.next.yaml.
By default, next prints the PESMaker banner, a compact Next flow block,
Work done, and Next. It still stops before any real cluster submission.
4. Follow the Printed Next Step¶
When jobs need to be submitted, next prints a block like:
Next:
1. Review the dry-run log: labeling/scf_submitted_jobs.txt
2. Submit SCF jobs: pesmaker submit run.yaml
3. After those jobs finish, run: pesmaker next run.yaml
Do exactly that.
PESMaker does not submit jobs automatically. It only previews submission and prints the real submit command.
If there is no next task, next says that no PESMaker task needs to run now
and exits without doing extra work.
5. Repeat After External Jobs Finish¶
After GPUMD creates movie.xyz, LAMMPS-MACE creates the configured trajectory,
or VASP creates OUTCAR, run:
pesmaker next run.yaml
PESMaker continues from the files already on disk.
Check Without Writing Files¶
If you are unsure what will happen:
pesmaker status run.yaml
status is read-only. Use pesmaker next run.yaml --verbose for detailed
diagnostics during an actual next run.
Manual Mode¶
Manual commands are still available for debugging:
pesmaker generate run.yaml
pesmaker scf-setup run.yaml
pesmaker submit run.yaml --dry-run
For normal production work, use next.