Add ShiftML version 2 example, and correct the variable name in readme

lab-cosmo · Jul 26, 2024 · 4542d74 · 4542d74
1 parent 5e6bbaf
commit 4542d74
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diff --git a/README.md b/README.md
@@ -21,7 +21,7 @@ from shiftml.ase import ShiftML
 frame = bulk("C", "diamond", a=3.566)
 calculator = ShiftML("ShiftML1.0")
 
-cs_iso = calc.get_cs_iso(frame)
+cs_iso = calculator.get_cs_iso(frame)
 
 print(cs_iso)
 

diff --git a/src/shiftml/ase/calculator.py b/src/shiftml/ase/calculator.py
@@ -14,16 +14,19 @@
 url_resolve = {
     "ShiftML1.0": "https://tinyurl.com/3xwec68f",
     "ShiftML1.1": "https://tinyurl.com/53ymkhvd",
+    "ShiftML2.0": "https://tinyurl.com/9v8ppnru",
 }
 
 resolve_outputs = {
     "ShiftML1.0": {"mtt::cs_iso": ModelOutput(quantity="", unit="ppm", per_atom=True)},
     "ShiftML1.1": {"mtt::cs_iso": ModelOutput(quantity="", unit="ppm", per_atom=True)},
+    "ShiftML2.0": {"mtt::cs_iso": ModelOutput(quantity="", unit="ppm", per_atom=True)},
 }
 
 resolve_fitted_species = {
     "ShiftML1.0": set([1, 6, 7, 8, 16]),
     "ShiftML1.1": set([1, 6, 7, 8, 16]),
+    "ShiftML2.0": set([1, 6, 7, 8, 9, 11, 12, 15, 16, 17, 19, 20]),
 }