From 083b284698f5b3797efb7f9a8d931135734a37cc Mon Sep 17 00:00:00 2001
From: Hrushikesh Sahasrabuddhe <hrushikesh_s@berkeley.edu>
Date: Mon, 30 Sep 2024 14:38:51 -0700
Subject: [PATCH] minor updates

---
 src/atomate2/common/flows/phonons.py      | 9 ++++++++-
 src/atomate2/common/jobs/phonons.py       | 1 +
 src/atomate2/forcefields/flows/phonons.py | 8 +++++---
 3 files changed, 14 insertions(+), 4 deletions(-)

diff --git a/src/atomate2/common/flows/phonons.py b/src/atomate2/common/flows/phonons.py
index 1b4b02e8c6..14678c6e37 100644
--- a/src/atomate2/common/flows/phonons.py
+++ b/src/atomate2/common/flows/phonons.py
@@ -362,6 +362,13 @@ def make(
             store_force_constants=self.store_force_constants,
             **self.generate_frequencies_eigenvectors_kwargs,
         )
+        phonon_collect.metadata.update(
+            {
+                "tag": [
+                    f"mp_id={self.mp_id}",
+                ]
+            }
+        )
 
         jobs.append(phonon_collect)
 
@@ -440,7 +447,7 @@ def make(
         # jobs.append(check_convergenced)
 
         # create a flow including all jobs for a phonon computation
-        return Flow(jobs, phonon_collect.output)
+        return Flow(jobs, phonon_collect.output, name=f"{self.mp_id}_{self.name}_pheasy")
 
     @property
     @abstractmethod
diff --git a/src/atomate2/common/jobs/phonons.py b/src/atomate2/common/jobs/phonons.py
index f0eae94c94..855a17922a 100644
--- a/src/atomate2/common/jobs/phonons.py
+++ b/src/atomate2/common/jobs/phonons.py
@@ -562,6 +562,7 @@ def run_phonon_displacements(
         "forces": [],
         "uuids": [],
         "dirs": [],
+        "displaced_structures": []
     }
     phonon_job_kwargs = {}
     if prev_dir is not None and prev_dir_argname is not None:
diff --git a/src/atomate2/forcefields/flows/phonons.py b/src/atomate2/forcefields/flows/phonons.py
index 61b9740c63..449cf1bab9 100644
--- a/src/atomate2/forcefields/flows/phonons.py
+++ b/src/atomate2/forcefields/flows/phonons.py
@@ -11,6 +11,8 @@
     CHGNetStaticMaker,
     ForceFieldRelaxMaker,
     ForceFieldStaticMaker,
+    MACERelaxMaker,
+    MACEStaticMaker
 )
 
 
@@ -119,13 +121,13 @@ class PhononMaker(BasePhononMaker):
     get_supercell_size_kwargs: dict = field(default_factory=dict)
     use_symmetrized_structure: Literal["primitive", "conventional"] | None = None
     bulk_relax_maker: ForceFieldRelaxMaker | None = field(
-        default_factory=lambda: CHGNetRelaxMaker(relax_kwargs={"fmax": 0.00001})
+        default_factory=lambda: MACERelaxMaker(relax_kwargs={"fmax": 0.00001})
     )
     static_energy_maker: ForceFieldStaticMaker | None = field(
-        default_factory=CHGNetStaticMaker
+        default_factory=MACEStaticMaker
     )
     phonon_displacement_maker: ForceFieldStaticMaker = field(
-        default_factory=CHGNetStaticMaker
+        default_factory=MACEStaticMaker
     )
     create_thermal_displacements: bool = False
     generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict)