updates

docs/source/materialproperties.md

@@ -382,7 +382,7 @@ import numpy as np
 workflow_ev.analyse_structures(output_dict=result_dict)
 thermal_properties_dict = workflow_ev.get_thermal_properties(
     temperatures=np.arange(1, 1500, 50),
-    output=["temperatures", "volumes"],
+    output_keys=["temperatures", "volumes"],
 )
 temperatures_ev, volume_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
 ```
@@ -461,7 +461,7 @@ and `get_thermal_properties()` functions:
 workflow_qh.analyse_structures(output_dict=result_dict)
 thermal_properties_dict_qm = workflow_qh.get_thermal_properties(
     temperatures=np.arange(1, 1500, 50),
-    output=["temperatures", "volumes"],
+    output_keys=["temperatures", "volumes"],
     quantum_mechanical=True
 )
 temperatures_qh_qm, volume_qh_qm = thermal_properties_dict_qm["temperatures"], thermal_properties_dict_qm["volumes"]
@@ -471,7 +471,7 @@ Here the extension `_qm` indicates that the quantum-mechanical harmonic oszillat
 ```
 thermal_properties_dict_cl = workflow_qh.get_thermal_properties(
     temperatures=np.arange(1, 1500, 50),
-    output=["temperatures", "volumes"],
+    output_keys=["temperatures", "volumes"],
     quantum_mechanical=False,
 )
 temperatures_qh_cl, volume_qh_cl = thermal_properties_dict_cl["temperatures"], thermal_properties_dict_cl["volumes"]

docs/source/workflows.md

@@ -109,7 +109,7 @@ thermal_properties_dict = workflow.get_thermal_properties(
     t_step=50, 
     temperatures=None,
     constant_volume=False,
-    output=["temperatures", "volumes"],
+    output_keys=["temperatures", "volumes"],
 )
 temperatures, volumes = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
 ```
@@ -639,7 +639,7 @@ tp_dict = workflow.get_thermal_properties(
     band_indices=None,
     is_projection=False,
     quantum_mechanical=True,
-    output=["temperatures", "volumes"],
+    output_keys=["temperatures", "volumes"],
 )
 temperatures, volumes = tp_dict["temperatures"], tp_dict["volumes"]
 ```

notebooks/lammps_workflows.ipynb

@@ -277,7 +277,7 @@
     "    t_max=1500, \n",
     "    t_step=50, \n",
     "    constant_volume=False,\n",
-    "    output=[\"temperatures\", \"volumes\"],\n",
+    "    output_keys=[\"temperatures\", \"volumes\"],\n",
     ")\n",
     "temperatures, volumes = thermal_properties_dict[\"temperatures\"], thermal_properties_dict[\"volumes\"]"
    ]
@@ -3078,7 +3078,7 @@
     "    band_indices=None,\n",
     "    is_projection=False,\n",
     "    quantum_mechanical=True,\n",
-    "    output=[\"temperatures\", \"volumes\"],\n",
+    "    output_keys=[\"temperatures\", \"volumes\"],\n",
     ")\n",
     "temperatures, volumes = tp_dict[\"temperatures\"], tp_dict[\"volumes\"]"
    ]

notebooks/thermal_expansion_with_lammps.ipynb

@@ -350,7 +350,7 @@
     "workflow_ev.analyse_structures(output_dict=result_dict)\n",
     "thermal_properties_dict = workflow_ev.get_thermal_properties(\n",
     "    temperatures=np.arange(1, 1500, 50),\n",
-    "    output=[\"temperatures\", \"volumes\"],\n",
+    "    output_keys=[\"temperatures\", \"volumes\"],\n",
     ")\n",
     "temperatures_ev, volume_ev = thermal_properties_dict[\"temperatures\"], thermal_properties_dict[\"volumes\"]"
    ]
@@ -504,7 +504,7 @@
     "workflow_qh.analyse_structures(output_dict=result_dict)\n",
     "thermal_properties_dict_qm = workflow_qh.get_thermal_properties(\n",
     "    temperatures=np.arange(1, 1500, 50),\n",
-    "    output=[\"temperatures\", \"volumes\"],\n",
+    "    output_keys=[\"temperatures\", \"volumes\"],\n",
     "    quantum_mechanical=True\n",
     ")\n",
     "temperatures_qh_qm, volume_qh_qm = thermal_properties_dict_qm[\"temperatures\"], thermal_properties_dict_qm[\"volumes\"]"
@@ -527,7 +527,7 @@
    "source": [
     "thermal_properties_dict_cl = workflow_qh.get_thermal_properties(\n",
     "    temperatures=np.arange(1, 1500, 50),\n",
-    "    output=[\"temperatures\", \"volumes\"],\n",
+    "    output_keys=[\"temperatures\", \"volumes\"],\n",
     "    quantum_mechanical=False,\n",
     ")\n",
     "temperatures_qh_cl, volume_qh_cl = thermal_properties_dict_cl[\"temperatures\"], thermal_properties_dict_cl[\"volumes\"]"

tests/test_evcurve_ase_abinit.py

@@ -58,7 +58,7 @@ def test_calc_evcurve(self):
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"]
+            output_keys=["temperatures", "volumes"]
         )
         temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         self.assertTrue(all(validate_fitdict(fit_dict=fit_dict)))

tests/test_evcurve_ase_emt.py

@@ -32,7 +32,7 @@ def test_calc_evcurve(self):
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"]
+            output_keys=["temperatures", "volumes"]
         )
         temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         self.assertTrue(np.isclose(fit_dict['volume_eq'], 63.72747170239313))

tests/test_evcurve_ase_gpaw.py

@@ -40,7 +40,7 @@ def test_calc_evcurve(self):
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"]
+            output_keys=["temperatures", "volumes"]
         )
         temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.44252286131331, atol=1e-04))

tests/test_evcurve_ase_lammps.py

@@ -58,7 +58,7 @@ def test_calc_evcurve(self):
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"]
+            output_keys=["temperatures", "volumes"]
         )
         temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.29753110818122))

tests/test_evcurve_ase_matgl.py

@@ -47,7 +47,7 @@ def test_calc_evcurve(self):
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"]
+            output_keys=["temperatures", "volumes"]
         )
         temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.56048874824006, atol=1e-04))

tests/test_evcurve_lammps.py

@@ -49,7 +49,7 @@ def test_calc_evcurve(self):
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"]
+            output_keys=["temperatures", "volumes"]
         )
         temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964))

tests/test_quasiharmonic_ase_emt.py

@@ -38,13 +38,13 @@ def test_calc_phonons(self):
         tp_collect_dict = workflow.get_thermal_properties(t_min=1, t_max=1500, t_step=50, temperatures=None)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"],
+            output_keys=["temperatures", "volumes"],
             quantum_mechanical=True
         )
         temperatures_qh_qm, volumes_qh_qm = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"],
+            output_keys=["temperatures", "volumes"],
             quantum_mechanical=False
         )
         temperatures_qh_cl, volumes_qh_cl = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]

tests/test_quasiharmonic_ase_matgl.py

@@ -50,13 +50,13 @@ def test_calc_phonons(self):
         tp_collect_dict = workflow.get_thermal_properties(t_min=1, t_max=501, t_step=50, temperatures=None)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 500],
-            output=["temperatures", "volumes"],
+            output_keys=["temperatures", "volumes"],
             quantum_mechanical=True
         )
         temperatures_qh_qm, volumes_qh_qm = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 500],
-            output=["temperatures", "volumes"],
+            output_keys=["temperatures", "volumes"],
             quantum_mechanical=False
         )
         temperatures_qh_cl, volumes_qh_cl = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]

tests/test_quasiharmonic_lammps.py

@@ -71,13 +71,13 @@ def test_calc_phonons(self):
         self.assertTrue(tp_collect_dict["volumes"][0] > 66.7)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"],
+            output_keys=["temperatures", "volumes"],
             quantum_mechanical=True
         )
         temperatures_qh_qm, volumes_qh_qm = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
-            output=["temperatures", "volumes"],
+            output_keys=["temperatures", "volumes"],
             quantum_mechanical=False
         )
         temperatures_qh_cl, volumes_qh_cl = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]