Add coverage-dependent thermo lib for example use

There is a PR in progress to enable RMG to read coverage dependent thermo from libraries ReactionMechanismGenerator/RMG-Py#2646, but we have none in RMG-database to use as examples, so this adds a library with Jongyoon's CO coverage dependence corrections on Pt applied on top of the current surfaceThermoPt111 entry for XCO. This will make it much easier to share examples of using coverage dependent thermo in RMG.

Author: sevyharris

input/thermo/libraries/surfaceThermoCovDepPt111.py

@@ -0,0 +1,79 @@
+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=[1.4289514345775818, 0.014037445912949231, -2.2117880511546713e-05, 1.7865950156490832e-08, -5.7147862830841945e-12, -34568.84870061009, -7.782662330904809], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')),
+            NASAPolynomial(coeffs=[5.486566622473974, -0.0016811903234556856, 3.0903081182232816e-06, -1.7118686775497669e-09, 3.158649696949356e-13, -35481.550855606365, -27.6788563455022], 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 Kirk Badger at Brown University using statistical mechanics methods implemented in
+    Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder:
+
+    https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow
+
+    DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW
+    functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings
+    were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after),
+    smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3.
+
+    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",
+)