Merge branch 'fix/parsing-lattice-file' of github.com:simphony/reaxpr…

…o-wrappers into fix/parsing-lattice-file
simphony · Sep 28, 2023 · 4b22df8 · 4b22df8
2 parents 52c0373 + 718fbc5
commit 4b22df8
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Showing 3 changed files with 19 additions and 3 deletions.
diff --git a/examples/CO+Pt111_models.py b/examples/CO+Pt111_models.py
@@ -36,14 +36,14 @@
         "n_gas_species": 1,                                                                                                       
         "gas_specs_names": ["CO"],
         "gas_molar_fracs": [0.1],
-        "snapshots": ["on time", 3.5],
+        "snapshots": ["on logtime", 1e-8, 3.5],
         "species_numbers": ["on time", 3.5],
         "process_statistics": ["on time", 3.5],
         "max_time": 0.00001,
     },
     "adp": {
-        "min": 0.2,
-        "max": 0.8,
+        "min": 0.001,
+        "max": 0.999,
         "num": 5
     }
 }

diff --git a/examples/apd.png b/examples/apd.png
diff --git a/examples/plot.py b/examples/plot.py
@@ -0,0 +1,16 @@
+import numpy as np
+import adaptiveDesignProcedure as adp
+import matplotlib.pyplot as plt
+
+path = "plams_workdir/adp.results/"
+
+x_CO_model = np.linspace(0.001,0.999,201)
+TOF_CO2_model, = adp.predict( x_CO_model.reshape(-1,1), path ).T
+
+ax = plt.axes()
+ax.set_xlabel('Molar Fraction CO', fontsize=14)
+ax.set_ylabel("TOF (mol/s/site)", fontsize=14)
+ax.plot(x_CO_model, TOF_CO2_model, color='red', linestyle='-', lw=2, zorder=0)
+plt.tight_layout()
+plt.savefig("apd.png")
+