Include tmax in the phonon temperature grid and default to 1000 K, matching phonopy - #1568
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The thermodynamic properties in the atomate2 phonon document were computed on np.arange(tmin, tmax, tstep) with a default tmax of 500, so the default grid stopped at 490 K. The default is now 1000 K and tmax is included in the grid, matching phonopy's run_thermal_properties. Closes materialsproject#1567 Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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@computron I am fine with it. I don't have a large scale study with this workflow. Thus, I believe it is really up to you and @hrushikesh-s to decide. 😃 |
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Also good with me - can I mark as ready for review instead of a draft? |
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Looks good to me as well! |
computron
marked this pull request as ready for review
October 2, 2026 18:44
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ok great marked as ready |
JaGeo
enabled auto-merge (squash)
October 2, 2026 19:17
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Summary
Closes #1567. This implements option (ii) from the issue: the phonon temperature grid now includes
tmax, and the defaulttmaxis 1000 K, matching phonopy'sPhonopy.run_thermal_properties.Previously the thermodynamic properties in the atomate2 phonon document (
temperatures,free_energies,entropies,internal_energies,heat_capacities) were computed onnp.arange(tmin, tmax, tstep)withtmax=500, so the default grid stopped at 490 K. The grid is nownp.arange(tmin, tmax + tstep / 2, tstep), so the default is 0, 10, ..., 1000 K (101 temperatures).src/atomate2/common/schemas/phonons.py: defaulttmaxof 1000 K, and the endpoint is included.tests/vasp/flows/test_phonons.py: new test that checks the default grid (0-1000 K) and that an explicittmaxis included. It fails on the old code and passes on the new one.tests/torchsim/flows/test_phonons.py: pinstmax=400so the existing 0-400 K reference values stay as they are.Behavior change: anyone who already passes
tmaxnow also gets a value attmaxitself, as in phonopy.Not changed: the thermal displacement grid (
tmax_thermal_displacements, default 500 K) andt_maxofcalc_thermo_dataincommon/jobs/qha.py(default 500 K). Only the defaultatomate2phonon document schema is affected; theemmetschema computes thermodynamic quantities at the temperatures you ask for.Additional dependencies introduced (if any)
None.
Checklist
ruff checkandruff format --checkpass on the changed files).tests/commontests pass (99 passed, 14 skipped). The torchsim and MACE tests were skipped in my environment, andtests/common/schemas/test_defect.pycould not be imported because the defects extra was not installed.🤖 Generated with Claude Code