Update for Materials Project v2 API

.github/workflows/ci.yml

@@ -17,13 +17,13 @@ jobs:
     name: Run unit testing suite
 
     env:
-        PMG_API_KEY: ${{ secrets.PMG_API_KEY }}
+        MP_API_KEY: ${{ secrets.MP_API_KEY }}
 
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
         os: [ubuntu-latest, macOS-latest]
-        python-version: [3.7, 3.8, 3.9, '3.10', 3.11]
+        python-version: [3.9, '3.10', 3.11]
 
     steps:
 

README.md

@@ -1,5 +1,4 @@
 <div align="center">
-
 ![sysfs line plot](https://raw.githubusercontent.com/AI-multimodal/Lightshow/master/docs/_static/images/lightshow.jpg)
 
 [![image](https://joss.theoj.org/papers/a9cabcd7f4b85a926a797997c6622b43/status.svg)](https://joss.theoj.org/papers/a9cabcd7f4b85a926a797997c6622b43)
@@ -8,9 +7,6 @@
 [![image](https://app.codacy.com/project/badge/Grade/d31a4e18672c4d71bbaafa719181c140)](https://www.codacy.com/gh/AI-multimodal/Lightshow/dashboard?utm_source=github.com&amp;utm_medium=referral&amp;utm_content=AI-multimodal/Lightshow&amp;utm_campaign=Badge_Grade)
 [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
 [![python](https://img.shields.io/badge/-Python_3.7+-blue?logo=python&logoColor=white)](https://github.com/pre-commit/pre-commit)
-
-
-
 </div>
 
 ------------------------------------------------------------------------
@@ -57,13 +53,13 @@ To install Lightshow, simply use `pip`
 pip install lightshow
 ```
 
-Make sure you've set your Pymatgen legacy API key as well!
+Make sure you've set your Materials Project v2 API key as well! You can find some documentation on how to query data [here](https://docs.materialsproject.org/downloading-data/using-the-api/querying-data) and how to set up your new API key [here](https://next-gen.materialsproject.org/api).
 
 ```bash
-export PMG_API_KEY="your_legacy_materials_project_key"
+export MP_API_KEY="your_Materials_Project_v2_API_key"
 ```
 
-(or preferably, add `PMG_API_KEY` to your bash profile).
+(or preferably, add `MP_API_KEY` to your bash profile).
 
 More details can be found at our [documentation](https://ai-multimodal.github.io/Lightshow/installation.html).
 

docs/source/quickstart.rst

@@ -37,15 +37,14 @@ Begin by importing the ``Database`` object.
 Databases from the Materials Project
 ------------------------------------
 
-The database is designed to be constructed via classmethods. The primary classmethod we recommend using is ``from_materials_project``. It interfaces directly with the ``MPRester`` object to make queries and pull data locally. There are three ways to do this:
+The database is designed to be constructed via classmethods. The primary classmethod we recommend using is ``from_materials_project``. It interfaces directly with the ``mp_api.client.MPRester`` object to make queries and pull data locally. As of `Lightshow==1.0.0`, this interfaces directly with the `Materials Project v2 API <https://next-gen.materialsproject.org/api>`_ and is a simple passthrough. You should type something like ``mpr.materials.summary.search?`` (check its docstring) for the options you can pass directly through to ``Database.from_materials_project``. 
 
 #. Directly pull a list of Materials Project IDs
 
    .. code-block:: python
 
         database = Database.from_materials_project(
-            query=["mp-390", "mvc-11115"],
-            query_type="mpids",
+            material_ids=["mp-390"],
             api_key=API_KEY
         )
 
@@ -54,28 +53,13 @@ The database is designed to be constructed via classmethods. The primary classme
    .. code-block:: python
 
        database = Database.from_materials_project(
-            query=["Ti-O", "Ti-O-*"],
-            query_type="patterns",
-            api_key=API_KEY
-        )
-
-#. Via direct REST query. See the appropriate Pymatgen docs `here <https://pymatgen.org/pymatgen.ext.matproj.html?highlight=mprester#pymatgen.ext.matproj.MPRester.query>`__ for more details.
-
-   .. code-block:: python
-
-       database = Database.from_materials_project(
-            query={
-                "criteria": ...,
-                "properties": ...,
-                ...
-            },
-            query_type="mp_query",
+            chemsys=["Ti-O", "Ti-O-*"],
             api_key=API_KEY
         )
 
 .. note::
 
-    While the `Pymatgen API Key <https://legacy.materialsproject.org/open>`_ can be provided manually during the use of ``from_materials_project``, we highly recommend setting it in the environment variable ``PMG_API_KEY``. If ``api_key`` in the above arguments is not provided or is set to ``None``, **Lightshow** will check for this environment variable and use it instead.
+    While the Pymatgen API Key can be provided manually during the use of ``from_materials_project``, we highly recommend setting it in the environment variable ``MP_API_KEY``. If ``api_key`` in the above arguments is not provided or is set to ``None``, **Lightshow** will check for this environment variable and use it instead.
 
 Once the ``database`` has been built, three properties are accessible:
 

lightshow/__init__.py

@@ -10,15 +10,15 @@
 
 
 def _get_API_key_from_environ():
-    """Checks for an environment variable PMG_API_KEY. If does not exist,
-    returns None.
+    """Checks for an environment variable MP_API_KEY. If does not exist,
+    returns None. Note that this is now for the Materials Project v2 api.
 
     Returns
     -------
     str
     """
 
-    return environ.get("PMG_API_KEY", None)
+    return environ.get("MP_API_KEY", None)
 
 
 def _get_POTCAR_DIRECTORY_from_environ():

lightshow/_tests/conftest.py

@@ -19,7 +19,7 @@
 def test_structure_names():
     return [
         "mp-390",
-        "mvc-11115",
+        # "mvc-11115",  # No longer in v2 API
         "mp-1215",
         "mp-1840",
         "mp-2657",

lightshow/_tests/test_database.py

@@ -31,7 +31,7 @@ def test_database_from_disk(database_from_file, test_structure_names):
 
 def test_from_materials_project(test_structure_names):
     try:
-        dat = Database.from_materials_project(test_structure_names)
+        dat = Database.from_materials_project(material_ids=test_structure_names)
         dat.initialize_supercells(9.0)
         assert set(dat.structures.keys()) == set(test_structure_names)
         assert set(dat.supercells.keys()) == set(test_structure_names)
@@ -43,7 +43,7 @@ def test_from_materials_project(test_structure_names):
     "mpid",
     [
         "mp-390",
-        "mvc-11115",
+        # "mvc-11115",
         "mp-1215",
         "mp-1840",
         "mp-2657",

lightshow/_tests/test_vasp.py

@@ -12,7 +12,10 @@
 
 @pytest.mark.parametrize(
     "mpid",
-    ["mp-390", "mvc-11115"],
+    [
+        "mp-390",
+        # "mvc-11115"
+    ],
 )
 def test_write(mpid, dummy_potcar_file_directory, database_from_file, tmp_path):
     # Load it all in