Add coverage-dependent thermo lib for example use

input/thermo/libraries/surfaceThermoCovDepPt111.py

@@ -0,0 +1,76 @@
+name = "Coverage Dependent Thermo for Pt(111)"
+shortDesc = u"thermo with coverage dependence for Pt(111) surface species"
+longDesc = u"""
+COX coverage dependence as calculated by Jongyoon Bae, Bjarne Kreitz, Andrew A. Peterson, and C. Franklin Goldsmith
+Journal of Chemical Information and Modeling 2025 65 (7), 3461-3476
+DOI: 10.1021/acs.jcim.4c02167
+Polynomial coeffients taken from global minimum Pt Table S3. See Supplemental Material.
+"""
+
+
+entry(
+    index = 1,
+    label = "X",
+    molecule = 
+"""
+1 X u0 p0 c0
+""",
+    thermo = NASA(
+        polynomials = [
+            NASAPolynomial(coeffs=[0.0,0,0,0,0,0.0,0.0], Tmin=(298,'K'), Tmax=(1000,'K')),
+            NASAPolynomial(coeffs=[0.0,0,0,0,0,0.0,0.0], Tmin=(1000,'K'), Tmax=(2000,'K')),
+        ],
+        Tmin = (298,'K'),
+        Tmax = (2000,'K'),
+    ),
+    shortDesc = u"""library value for a vacant surface site""",
+    longDesc = u"""Zeros, by definition.""",
+    metal = "Pt",
+    facet = "111",
+)
+
+
+entry(
+    index = 2,
+    label = "XCO",
+    molecule =
+"""
+1 X  u0  p0 c0 {2,D}
+2 C  u0  p0 c0 {1,D} {3,D}
+3 O  u0  p2 c0 {2,D}
+""",
+    thermo=NASA(
+        polynomials=[
+            NASAPolynomial(coeffs=[1.42895000E+00, 1.40374509E-02, -2.21178920E-05, 1.78659581E-08, -5.71478802E-12,
+                                   -3.45688484E+04, -7.78265517E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
+            NASAPolynomial(coeffs=[5.48656312E+00, -1.68118543E-03, 3.09030310E-06, -1.71186643E-09, 3.15864598E-13,
+                                   -3.54815495E+04, -2.76788365E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
+        ],
+        Tmin=(298.0, 'K'),
+        Tmax=(2000.0, 'K'),
+        thermo_coverage_dependence = {
+            """
+            1 C u0 p0 {2,D} {3,D}
+            2 O u0 p2 {1,D}
+            3 X u0 p0 {1,D}
+            """: {
+                'model': 'polynomial',
+                'enthalpy-coefficients': [(0.312, 'eV/molecule'), (-0.323, 'eV/molecule'), (0.890, 'eV/molecule')],
+                'entropy-coefficients': [(1.11e-4, 'eV/(molecule*K)'), (-6.48e-5, 'eV/(molecule*K)'), (-1.63e-4, 'eV/(molecule*K)')]
+            }
+        },
+    ),
+    longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py).
+                Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso
+                using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage)
+                following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied:
+                kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',
+                fmax=2.5e-2. DFT binding energy: -1.415 eV.
+                COX coverage dependence calculated by Jongyoon Bae, Bjarne Kreitz, Andrew A. Peterson, and C. Franklin Goldsmith
+                Journal of Chemical Information and Modeling 2025 65 (7), 3461-3476
+                DOI: 10.1021/acs.jcim.4c02167
+                Polynomial coeffients taken from global minimum Pt Table S3. See Supplemental Material.
+    """,
+    metal="Pt",
+    facet="111",
+)