add supported formats to README

README.md

@@ -48,6 +48,47 @@ ZnH5MD circumvents two current limitations of the H5MD standard.
   first frame. Using this feature will not typically not break ompatibility with
   other H5MD tools but can lead to unexpected behaviour.
 
+## Supported
+
+### `atoms.arrays`
+
+|               | ZnH5MD |
+| ------------- | ------------- |
+| `dict[str, np.ndarray]`  | ✅  |
+| `dict[str, list]`  | ❌  |
+
+### `atoms.info`
+
+|               | ZnH5MD |
+| ------------- | ------------- |
+| `dict[str, np.ndarray]`  | ✅  |
+| `dict[str, float]`  | ✅  |
+| `dict[str, int]`  | ✅  |
+| `dict[str, str]`  | ✅  |
+| `dict[str, dict]`  | ✅  |
+| `dict[str, list[float]`  | ✅  |
+| `dict[str, list[int]`  | ✅  |
+| `dict[str, list[str]`  | ❌  |
+| `dict[str, list[np.ndarray]`  | ❌  |
+| `dict[str, list[dict]`  | ❌ |
+
+### `atoms.calc.results`
+
+|               | ZnH5MD |
+| ------------- | ------------- |
+| `dict[str, np.ndarray]`  | ✅  |
+| `dict[str, float]`  | ✅  |
+| `dict[str, int]`  | ✅  |
+| `dict[str, str]`  | ✅  |
+| `dict[str, dict]`  | ✅  |
+| `dict[str, list[float]`  | ✅  |
+| `dict[str, list[int]`  | ✅  |
+| `dict[str, list[str]`  | ✅  |
+| `dict[str, list[np.ndarray]`  | ✅  |
+| `dict[str, list[dict]`  | ❌ |
+
+
+
 ## Current limitations
 
 This is a not necessarily complete list of Limitations that will be fixed

tests/conftest.py

@@ -86,10 +86,16 @@ def s22_info_arrays_calc() -> list[ase.Atoms]:
                 "mlip_stress": np.random.rand(6),
                 "collection": "s22",
                 "metadata": {"author": "Jane Doe", "date": "2021-09-01"},
+                "lst": [1, 2, 3],
+                # "lst_str": ["Jane Doe", "John Doe"],
+                # "lst_array": [np.random.rand(3), np.random.rand(3)],
             }
         )
         atoms.new_array("mlip_forces", np.random.rand(len(atoms), 3))
         atoms.new_array("mlip_forces_2", np.random.rand(len(atoms), 3))
+        # atoms.arrays["arr_lst_arr"] = [np.random.rand(3) for _ in range(len(atoms))]
+        # atoms.arrays["arr_lst"] = [[1, 2, 3] for _ in range(len(atoms))]
+        # atoms.new_array("arr_str", np.array(["abc" for _ in range(len(atoms))]))
         atoms.set_velocities(np.random.rand(len(atoms), 3))
         calc = SinglePointCalculator(
             atoms, energy=np.random.rand(), forces=np.random.rand(len(atoms), 3)
@@ -115,7 +121,17 @@ def s22_illegal_calc_results() -> list[ase.Atoms]:
     for atoms in ase.collections.s22:
         atoms.calc = SinglePointCalculator(atoms)
         atoms.calc.results["mlip_energy"] = np.random.rand()
-
+        atoms.calc.results["dict"] = {"author": "Jane Doe", "date": "2021-09-01"}
+        atoms.calc.results["float"] = 3.14
+        atoms.calc.results["int"] = 42
+        atoms.calc.results["list"] = [1, 2, 3]
+        atoms.calc.results["str"] = '{"author": "Jane Doe", "date": "2021-09-01"}'
+        atoms.calc.results["list_array"] = [np.random.rand(3), np.random.rand(3)]
+        atoms.calc.results["list_str"] = ["Jane Doe", "John Doe"]
+        # atoms.calc.results["list_dict"] = [
+        #     {"author": "Jane Doe", "date": "2021-09-01"},
+        #     {"author": "John Doe", "date": "2021-09-02"},
+        # ]
         images.append(atoms)
     return images