From 898290bfcda11ba12c885685d912c8e55ef46cb2 Mon Sep 17 00:00:00 2001
From: Marvin Poul <pmrv@posteo.de>
Date: Wed, 18 Mar 2026 18:21:58 -0400
Subject: [PATCH 1/2] Save temperature/pressure sweep data as npz too

Between compression and binary rep, this seems to save ~50% storage.
---
 calphy/integrators.py | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/calphy/integrators.py b/calphy/integrators.py
index 5649c85..3c95c7e 100644
--- a/calphy/integrators.py
+++ b/calphy/integrators.py
@@ -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 = []
@@ -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
@@ -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
 
     """
 
@@ -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)
 

From 3eefa613bae2b0804c6e3c1c83c9515b7167db00 Mon Sep 17 00:00:00 2001
From: Marvin Poul <pmrv@posteo.de>
Date: Wed, 18 Mar 2026 18:22:31 -0400
Subject: [PATCH 2/2] WIP: Write temperature sweep data as its own report

---
 calphy/phase.py    | 11 +++++++++++
 calphy/routines.py |  1 +
 2 files changed, 12 insertions(+)

diff --git a/calphy/phase.py b/calphy/phase.py
index 6c434d1..8e2e6ea 100644
--- a/calphy/phase.py
+++ b/calphy/phase.py
@@ -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
diff --git a/calphy/routines.py b/calphy/routines.py
index 8d1de7d..803c8d6 100644
--- a/calphy/routines.py
+++ b/calphy/routines.py
@@ -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