Fix/last frame and default n print (#341)

Quick fix for dump frequency related issues of API-initiated workflow
* raising default n_print of the API-initiated melt-quenching workflow to 100000
* adding a routine that handles case where the user-defined n_print is larger as the n_ionic_steps (computed from T range and heating or cooling rate) to automatically chose the smaller of both numbers for n_print. This takes care that the last structure is automatically dumped in such cases.

Author: Gitdowski

amorphouspy/src/amorphouspy/workflows/meltquench.py

@@ -77,8 +77,12 @@ def _run_lammps_md(  # pragma: no cover
         t_start = temperature
         t_end = temperature_end if temperature_end is not None else temperature
 
+        # Clamp dump frequency so the final step is always captured when the run is
+        # shorter than the requested print interval (e.g. fast heating stages).
+        effective_n_print = min(n_print, n_ionic_steps)
+
         input_control: dict[str, Any] = {
-            "dump_modify": f"1 every {n_print} first yes",
+            "dump_modify": f"1 every {effective_n_print} first yes",
             "thermo_style": "custom step temp density pe etotal pxx pxy pxz pyy pyz pzz vol",
             "thermo_modify": "flush yes",
         }
@@ -101,7 +105,7 @@ def _run_lammps_md(  # pragma: no cover
                 "temperature": temp_setting,
                 "n_ionic_steps": n_ionic_steps,
                 "time_step": timestep,
-                "n_print": n_print,
+                "n_print": effective_n_print,
                 "initial_temperature": initial_temperature,
                 "seed": seed,
                 "pressure": passed_pressure,

amorphouspy_api/src/amorphouspy_api/workflows/meltquench.py

@@ -86,7 +86,7 @@ def run_melt_quench(submission: "JobSubmission", config: "BaseModel", result: di
     mq = melt_quench_simulation(
         structure=structure,
         potential=potential,
-        n_print=1000,
+        n_print=100000,
         heating_rate=heating_rate,
         cooling_rate=cooling_rate,
         timestep=timestep,