Change default CHGnet.load(check_cuda_mem: bool) to False (#164)

* tweak docs examples/QueryMPtrj.md

* change check_cuda_mem default to False

* update documented default True->False

* assert check_cuda_mem defaults to False in test_model_load_version_params

.pre-commit-config.yaml

@@ -4,7 +4,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.4.7
+    rev: v0.4.8
     hooks:
       - id: ruff
         args: [--fix]

chgnet/model/dynamics.py

@@ -57,7 +57,7 @@ def __init__(
         model: CHGNet | None = None,
         *,
         use_device: str | None = None,
-        check_cuda_mem: bool = True,
+        check_cuda_mem: bool = False,
         stress_weight: float | None = 1 / 160.21766208,
         on_isolated_atoms: Literal["ignore", "warn", "error"] = "warn",
         **kwargs,
@@ -73,7 +73,7 @@ def __init__(
                 automatically selected based on the available options.
                 Default = None
             check_cuda_mem (bool): Whether to use cuda with most available memory
-                Default = True
+                Default = False
             stress_weight (float): the conversion factor to convert GPa to eV/A^3.
                 Default = 1/160.21
             on_isolated_atoms ('ignore' | 'warn' | 'error'): how to handle Structures

chgnet/model/model.py

@@ -679,7 +679,7 @@ def load(
         *,
         model_name: str = "0.3.0",
         use_device: str | None = None,
-        check_cuda_mem: bool = True,
+        check_cuda_mem: bool = False,
         verbose: bool = True,
     ) -> CHGNet:
         """Load pretrained CHGNet model.
@@ -692,7 +692,7 @@ def load(
                 automatically selected based on the available options.
                 Default = None
             check_cuda_mem (bool): Whether to use cuda with most available memory
-                Default = True
+                Default = False
             verbose (bool): whether to print model device information
                 Default = True
         Raises:

chgnet/trainer/trainer.py

@@ -49,7 +49,7 @@ def __init__(
         torch_seed: int | None = None,
         data_seed: int | None = None,
         use_device: str | None = None,
-        check_cuda_mem: bool = True,
+        check_cuda_mem: bool = False,
         **kwargs,
     ) -> None:
         """Initialize all hyper-parameters for trainer.
@@ -87,7 +87,7 @@ def __init__(
                 automatically selected based on the available options.
                 Default = None
             check_cuda_mem (bool): Whether to use cuda with most available memory
-                Default = True
+                Default = False
             **kwargs (dict): additional hyper-params for optimizer, scheduler, etc.
         """
         # Store trainer args for reproducibility

chgnet/utils/common_utils.py

@@ -11,13 +11,14 @@
 def determine_device(
     use_device: str | None = None,
     *,
-    check_cuda_mem: bool = True,
+    check_cuda_mem: bool = False,
 ) -> str:
     """Determine the device to use for torch model.
 
     Args:
         use_device (str): User specify device name
         check_cuda_mem (bool): Whether to return cuda with most available memory
+            Default = False
 
     Returns:
         device (str): device name to be passed to model.to(device)

examples/QueryMPtrj.md

@@ -31,22 +31,22 @@ opt_task_types = [
 optimization_task_ids = {}
 for doc in material_ids:
     material_id = doc.material_id
-    tmp = mpr.materials.get_data_by_id(material_id)
+    mp_doc = mpr.materials.get_data_by_id(material_id)
 
-    for task_id, task_type in tmp.calc_types.items():
+    for task_id, task_type in mp_doc.calc_types.items():
         if task_type in opt_task_types:
             optimization_task_ids[material_id.string].append(task_id)
 ```
 
-### Query Materials Project Thermodoc entry and the relaxation tasks
+### Query Materials Project `ThermoDoc` entry and the relaxation tasks
 
-The thermodoc entry is the entry you normally see on the MP website
+The `ThermoDoc` entry is the entry you normally see on the MP website
 
 ```python
 # ThermoDoc: Query MP main entries
 main_entry = mpr.get_entry_by_material_id(material_id=material_id)[0]
 # Query one relaxation task
-taskdoc = mpr.tasks.get_data_by_id(task_id, fields=["input", "output", "calcs_reversed", 'task_id', "run_type"])
+task_doc = mpr.tasks.get_data_by_id(task_id, fields=["input", "output", "calcs_reversed", 'task_id', "run_type"])
 ```
 
 ## Filtering the data
@@ -61,58 +61,58 @@ This is done in two steps:
 Check whether a task is compatible to Materials Project main entry, by comparing its DFT settings
 and converged results with MP main entry.
 
-- Note this step can no longer work for the current MP data, since a lot of `thermodoc` entry (main entry) have changed to `r2SCAN`
+- Note this step no longer works for the current MP data, since a lot of `ThermoDoc` entries (main entry) have changed to `r2SCAN`
 
 ```python
 def calc_type_equal(
-    taskdoc,
+    task_doc,
     main_entry,
-    trjdata
+    trj_data
 ) -> bool:
     # Check the LDAU of task
     try:
-        is_hubbard = taskdoc.calcs_reversed[0].input['parameters']['LDAU']
+        is_hubbard = task_doc.calcs_reversed[0].input['parameters']['LDAU']
     except:
-        is_hubbard = taskdoc.calcs_reversed[0].input['incar']['LDAU']
+        is_hubbard = task_doc.calcs_reversed[0].input['incar']['LDAU']
 
     # Make sure we don't include both GGA and GGA+U for the same mp_id
     if main_entry.parameters['is_hubbard'] != is_hubbard:
-        print(f'{main_entry.entry_id}, {taskdoc.task_id} is_hubbard= {is_hubbard}')
-        trjdata.exception[taskdoc.task_id] = f'is_hubbard inconsistent task is_hubbard={is_hubbard}'
+        print(f'{main_entry.entry_id}, {task_doc.task_id} is_hubbard= {is_hubbard}')
+        trj_data.exception[task_doc.task_id] = f'is_hubbard inconsistent task is_hubbard={is_hubbard}'
         return False
     elif is_hubbard == True:
         # If the task is calculated with GGA+U
         # Make sure the +U values are the same for each element
-        composition = taskdoc.output.structure.composition
+        composition = task_doc.output.structure.composition
         hubbards = {element.symbol: U for element, U in
                     zip(composition.elements,
-                        taskdoc.calcs_reversed[0].input['incar']['LDAUU'])}
+                        task_doc.calcs_reversed[0].input['incar']['LDAUU'])}
         if main_entry.parameters['hubbards'] != hubbards:
             thermo_hubbards = main_entry.parameters['hubbards']
-            trjdata.exception[taskdoc.task_id] = f'hubbards inconsistent task hubbards={hubbards}, thermo hubbards={thermo_hubbards}'
+            trj_data.exception[task_doc.task_id] = f'hubbards inconsistent task hubbards={hubbards}, thermo hubbards={thermo_hubbards}'
             return False
         else:
             # Check the energy convergence of the task wrt. the main entry
             return check_energy_convergence(
-                taskdoc,
+                task_doc,
                 main_entry.uncorrected_energy_per_atom,
-                trjdata=trjdata
+                trj_data=trj_data
             )
     else:
         # Check energy convergence for pure GGA tasks
         check_energy_convergence(
-            taskdoc,
+            task_doc,
             main_entry.uncorrected_energy_per_atom,
-            trjdata=trjdata
+            trj_data=trj_data
         )
 
 def check_energy_convergence(
-    taskdoc,
+    task_doc,
     relaxed_entry_uncorrected_energy_per_atom,
-    trjdata
+    trj_data
 ) -> bool:
-    task_energy = taskdoc.calcs_reversed[0].output['ionic_steps'][-1]['e_fr_energy']
-    n_atom = taskdoc.calcs_reversed[0].output['ionic_steps'][-1][
+    task_energy = task_doc.calcs_reversed[0].output['ionic_steps'][-1]['e_fr_energy']
+    n_atom = task_doc.calcs_reversed[0].output['ionic_steps'][-1][
         'structure'].composition.num_atoms
     e_per_atom = task_energy / n_atom
     # This is the energy difference of the last frame of the task vs main_entry energy
@@ -125,7 +125,7 @@ def check_energy_convergence(
         # The task is falsely relaxed, we will discard the whole task
         # This step will filter out tasks that relaxed into different spin states
         # that caused large energy discrepancies
-        trjdata.exception[taskdoc.task_id] =
+        trj_data.exception[task_doc.task_id] =
         f'e_diff is too large, '
         f'task last step energy_per_atom = {e_per_atom}, '
         f'relaxed_entry_uncorrected_e_per_atom = {relaxed_entry_uncorrected_energy_per_atom}'

examples/crystaltoolkit_relax_viewer.ipynb

@@ -36,7 +36,7 @@
     "    # https://github.com/materialsproject/crystaltoolkit\n",
     "    # (only needed on Google Colab or if you didn't install these packages yet)\n",
     "    !git clone --depth 1 https://github.com/CederGroupHub/chgnet\n",
-    "    !pip install './chgnet[examples]'\n"
+    "    !pip install './chgnet[examples]'"
    ]
   },
   {
@@ -47,7 +47,7 @@
    "outputs": [],
    "source": [
     "import numpy as np\n",
-    "from pymatgen.core import Structure\n"
+    "from pymatgen.core import Structure"
    ]
   },
   {
@@ -66,7 +66,7 @@
     "\n",
     "    url = \"https://github.com/CederGroupHub/chgnet/raw/-/examples/mp-18767-LiMnO2.cif\"\n",
     "    cif = urlopen(url).read().decode(\"utf-8\")\n",
-    "    structure = Structure.from_str(cif, fmt=\"cif\")\n"
+    "    structure = Structure.from_str(cif, fmt=\"cif\")"
    ]
   },
   {
@@ -94,7 +94,7 @@
     "# stretch the cell by a small amount\n",
     "structure.scale_lattice(structure.volume * 1.1)\n",
     "\n",
-    "print(f\"perturbed: {structure.get_space_group_info()}\")\n"
+    "print(f\"perturbed: {structure.get_space_group_info()}\")"
    ]
   },
   {
@@ -212,7 +212,7 @@
     "\n",
     "from chgnet.model import StructOptimizer\n",
     "\n",
-    "trajectory = StructOptimizer().relax(structure)[\"trajectory\"]\n"
+    "trajectory = StructOptimizer().relax(structure)[\"trajectory\"]"
    ]
   },
   {
@@ -229,7 +229,7 @@
     "    np.linalg.norm(force, axis=1).mean()  # mean of norm of force on each atom\n",
     "    for force in trajectory.forces\n",
     "]\n",
-    "df_traj.index.name = \"step\"\n"
+    "df_traj.index.name = \"step\""
    ]
   },
   {
@@ -250,7 +250,7 @@
     "mp_id = \"mp-18767\"\n",
     "\n",
     "dft_energy = -59.09\n",
-    "print(f\"{dft_energy=:.2f} eV (see https://materialsproject.org/materials/{mp_id})\")\n"
+    "print(f\"{dft_energy=:.2f} eV (see https://materialsproject.org/materials/{mp_id})\")"
    ]
   },
   {

tests/test_model.py

@@ -1,5 +1,7 @@
 from __future__ import annotations
 
+import inspect
+
 import numpy as np
 import pytest
 from pymatgen.core import Structure
@@ -249,10 +251,15 @@ def test_model_load_version_params(
     with pytest.raises(ValueError, match=f"Unknown {model_name=}"):
         CHGNet.load(model_name=model_name)
 
-    #     # set CHGNET_DEVICE to "cuda" and test
-    monkeypatch.setenv("CHGNET_DEVICE", env_device := "foobar")
-    with pytest.raises(
-        RuntimeError,
-        match=f"Expected one of cpu, .+type at start of device string: {env_device}",
+    bad_env_device = "foobar"
+    err_msg = f"Expected one of cpu, .+type at start of device string: {bad_env_device}"
+    with (  # noqa: PT012
+        monkeypatch.context() as ctx,
+        pytest.raises(RuntimeError, match=err_msg),
     ):
+        ctx.setenv("CHGNET_DEVICE", bad_env_device)
         CHGNet.load()
+
+    # check check_cuda_mem defaults to False
+    inspect_signature = inspect.signature(CHGNet.load)
+    assert inspect_signature.parameters["check_cuda_mem"].default is False