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npz & new reports #233

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898290b
Save temperature/pressure sweep data as npz too
pmrv Mar 18, 2026
3eefa61
WIP: Write temperature sweep data as its own report
pmrv Mar 18, 2026
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8 changes: 6 additions & 2 deletions calphy/integrators.py
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Original file line number Diff line number Diff line change
Expand Up @@ -226,7 +226,7 @@ def integrate_rs(

Notes
-----
Writes the output in a file reversible_scaling.dat
Writes the output in a file temperature_sweep.dat and temperature_sweep.npz

"""
ws = []
Expand Down Expand Up @@ -269,6 +269,8 @@ def integrate_rs(
if not return_values:
outfile = os.path.join(simfolder, "temperature_sweep.dat")
np.savetxt(outfile, np.column_stack((temp, f, werr)))
outfile = os.path.join(simfolder, "temperature_sweep.npz")
np.savez_compressed(outfile, (temp, f, werr))
return None, e_diss
else:
return (temp, f, werr), e_diss
Expand All @@ -293,7 +295,7 @@ def integrate_ps(simfolder, f0, natoms, pi, pf, nsims=1, return_values=False):

Notes
-----
Writes the output in a file pressure_sweep.dat
Writes the output in a file pressure_sweep.dat and pressure_sweep.npz

"""

Expand Down Expand Up @@ -329,6 +331,8 @@ def integrate_ps(simfolder, f0, natoms, pi, pf, nsims=1, return_values=False):
if not return_values:
outfile = os.path.join(simfolder, "pressure_sweep.dat")
np.savetxt(outfile, np.column_stack((press, f, werr)))
outfile = os.path.join(simfolder, "pressure_sweep.npz")
np.savez_compressed(outfile, (press, f, werr))
else:
return (press, f, werr)

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11 changes: 11 additions & 0 deletions calphy/phase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -917,6 +917,17 @@ def submit_report(self, extra_dict=None):
self.publications.append("10.1016/j.commatsci.2018.12.029")
self.publications.append("10.1063/1.4967775")

def submit_ts_report(self):
datafile = os.path.join(self.simfolder, "temperature_sweep.npz")
T, f, ferr = np.load(datafile).values()
report = {}
report["results"] = {}
report["temperature"] = T
report["free_energy"] = f
reportfile = os.path.join(self.simfolder, "report_ts.yaml")
with open(reportfile, "w") as f:
yaml.dump(report, f)

def reversible_scaling(self, iteration=1):
"""
Perform reversible scaling calculation in NPT
Expand Down
1 change: 1 addition & 0 deletions calphy/routines.py
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Expand Up @@ -392,6 +392,7 @@ def routine_ts(job):
job.logger.info("TS integration cycle %d finished in %f s" % (i + 1, te))

job.integrate_reversible_scaling(scale_energy=True)
job.submit_ts_report()
job.clean_up()
return job

Expand Down
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