From a1c86a656a21d7b55e2363771df53eabe7fc0d38 Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaronkaplan@Aarons-MBP.dhcp.lbl.gov>
Date: Fri, 27 Oct 2023 16:24:16 -0700
Subject: [PATCH 1/8] Fix issue with using dir_name != ./ in
 emmet.core.tasks.TaskDoc

---
 emmet-core/emmet/core/vasp/calculation.py | 13 ++++++-------
 1 file changed, 6 insertions(+), 7 deletions(-)

diff --git a/emmet-core/emmet/core/vasp/calculation.py b/emmet-core/emmet/core/vasp/calculation.py
index cbda7f8e39..162b048774 100644
--- a/emmet-core/emmet/core/vasp/calculation.py
+++ b/emmet-core/emmet/core/vasp/calculation.py
@@ -675,9 +675,9 @@ def from_vasp_files(
             A VASP calculation document.
         """
         dir_name = Path(dir_name)
-        vasprun_file = dir_name / vasprun_file
-        outcar_file = dir_name / outcar_file
-        contcar_file = dir_name / contcar_file
+        vasprun_file = vasprun_file
+        outcar_file = outcar_file
+        contcar_file = contcar_file
 
         vasprun_kwargs = vasprun_kwargs if vasprun_kwargs else {}
         volumetric_files = [] if volumetric_files is None else volumetric_files
@@ -688,7 +688,7 @@ def from_vasp_files(
 
         output_file_paths = _get_output_file_paths(volumetric_files)
         vasp_objects: Dict[VaspObject, Any] = _get_volumetric_data(
-            dir_name, output_file_paths, store_volumetric_data
+            output_file_paths, store_volumetric_data
         )
 
         dos = _parse_dos(parse_dos, vasprun)
@@ -714,7 +714,7 @@ def from_vasp_files(
                 locpot = vasp_objects[VaspObject.LOCPOT]  # type: ignore
             elif VaspObject.LOCPOT in output_file_paths:
                 locpot_file = output_file_paths[VaspObject.LOCPOT]  # type: ignore
-                locpot = Locpot.from_file(dir_name / locpot_file)
+                locpot = Locpot.from_file(locpot_file)
 
         input_doc = CalculationInput.from_vasprun(vasprun)
 
@@ -856,7 +856,6 @@ def _get_output_file_paths(volumetric_files: List[str]) -> Dict[VaspObject, str]
 
 
 def _get_volumetric_data(
-    dir_name: Path,
     output_file_paths: Dict[VaspObject, str],
     store_volumetric_data: Optional[Tuple[str]],
 ) -> Dict[VaspObject, VolumetricData]:
@@ -896,7 +895,7 @@ def _get_volumetric_data(
 
         try:
             # assume volumetric data is all in CHGCAR format
-            volumetric_data[file_type] = Chgcar.from_file(dir_name / file)
+            volumetric_data[file_type] = Chgcar.from_file(file)
         except Exception:
             raise ValueError(f"Failed to parse {file_type} at {file}.")
     return volumetric_data

From caead33a63df8d4fb880b6373cfe52c65bfeb447 Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaronkaplan@Aarons-MBP.dhcp.lbl.gov>
Date: Fri, 27 Oct 2023 16:33:53 -0700
Subject: [PATCH 2/8] Revert previous change - actual fix is using path
 relative to dir_name of TaskDoc.from_directory

---
 emmet-core/emmet/core/tasks.py            | 11 ++++++-----
 emmet-core/emmet/core/vasp/calculation.py | 13 +++++++------
 2 files changed, 13 insertions(+), 11 deletions(-)

diff --git a/emmet-core/emmet/core/tasks.py b/emmet-core/emmet/core/tasks.py
index 7167168052..8bf952300e 100644
--- a/emmet-core/emmet/core/tasks.py
+++ b/emmet-core/emmet/core/tasks.py
@@ -951,16 +951,17 @@ def _get_task_files(files, suffix=""):
         vol_files = []
         elph_poscars = []
         for file in files:
+            file_no_path = file.relative_to(path)
             if file.match(f"*vasprun.xml{suffix}*"):
-                vasp_files["vasprun_file"] = file
+                vasp_files["vasprun_file"] = file_no_path
             elif file.match(f"*OUTCAR{suffix}*"):
-                vasp_files["outcar_file"] = file
+                vasp_files["outcar_file"] = file_no_path
             elif file.match(f"*CONTCAR{suffix}*"):
-                vasp_files["contcar_file"] = file
+                vasp_files["contcar_file"] = file_no_path
             elif any(file.match(f"*{f}{suffix}*") for f in volumetric_files):
-                vol_files.append(file)
+                vol_files.append(file_no_path)
             elif file.match(f"*POSCAR.T=*{suffix}*"):
-                elph_poscars.append(file)
+                elph_poscars.append(file_no_path)
 
         if len(vol_files) > 0:
             # add volumetric files if some were found or other vasp files were found
diff --git a/emmet-core/emmet/core/vasp/calculation.py b/emmet-core/emmet/core/vasp/calculation.py
index 162b048774..cbda7f8e39 100644
--- a/emmet-core/emmet/core/vasp/calculation.py
+++ b/emmet-core/emmet/core/vasp/calculation.py
@@ -675,9 +675,9 @@ def from_vasp_files(
             A VASP calculation document.
         """
         dir_name = Path(dir_name)
-        vasprun_file = vasprun_file
-        outcar_file = outcar_file
-        contcar_file = contcar_file
+        vasprun_file = dir_name / vasprun_file
+        outcar_file = dir_name / outcar_file
+        contcar_file = dir_name / contcar_file
 
         vasprun_kwargs = vasprun_kwargs if vasprun_kwargs else {}
         volumetric_files = [] if volumetric_files is None else volumetric_files
@@ -688,7 +688,7 @@ def from_vasp_files(
 
         output_file_paths = _get_output_file_paths(volumetric_files)
         vasp_objects: Dict[VaspObject, Any] = _get_volumetric_data(
-            output_file_paths, store_volumetric_data
+            dir_name, output_file_paths, store_volumetric_data
         )
 
         dos = _parse_dos(parse_dos, vasprun)
@@ -714,7 +714,7 @@ def from_vasp_files(
                 locpot = vasp_objects[VaspObject.LOCPOT]  # type: ignore
             elif VaspObject.LOCPOT in output_file_paths:
                 locpot_file = output_file_paths[VaspObject.LOCPOT]  # type: ignore
-                locpot = Locpot.from_file(locpot_file)
+                locpot = Locpot.from_file(dir_name / locpot_file)
 
         input_doc = CalculationInput.from_vasprun(vasprun)
 
@@ -856,6 +856,7 @@ def _get_output_file_paths(volumetric_files: List[str]) -> Dict[VaspObject, str]
 
 
 def _get_volumetric_data(
+    dir_name: Path,
     output_file_paths: Dict[VaspObject, str],
     store_volumetric_data: Optional[Tuple[str]],
 ) -> Dict[VaspObject, VolumetricData]:
@@ -895,7 +896,7 @@ def _get_volumetric_data(
 
         try:
             # assume volumetric data is all in CHGCAR format
-            volumetric_data[file_type] = Chgcar.from_file(file)
+            volumetric_data[file_type] = Chgcar.from_file(dir_name / file)
         except Exception:
             raise ValueError(f"Failed to parse {file_type} at {file}.")
     return volumetric_data

From 28ad2b33905ae598771c190036ae392c8987777d Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Thu, 16 Nov 2023 09:42:25 -0800
Subject: [PATCH 3/8] Add new POTCAR summary_stats check for validation, two
 tests for POTCAR checking/IDing

---
 emmet-core/emmet/core/vasp/validation.py | 47 ++++++++++++++------
 emmet-core/tests/test_calculation.py     | 27 ++++++++++++
 emmet-core/tests/vasp/test_vasp.py       | 56 +++++++++++++++++++++++-
 3 files changed, 115 insertions(+), 15 deletions(-)

diff --git a/emmet-core/emmet/core/vasp/validation.py b/emmet-core/emmet/core/vasp/validation.py
index 1d278f22b2..28c8648637 100644
--- a/emmet-core/emmet/core/vasp/validation.py
+++ b/emmet-core/emmet/core/vasp/validation.py
@@ -111,7 +111,7 @@ def from_task_doc(
                 valid_input_set = None
 
             if valid_input_set:
-                # Checking POTCAR hashes if a directory is supplied
+                # Checking POTCAR summary_stats if a directory is supplied
                 if potcar_hashes:
                     if _potcar_hash_check(task_doc, potcar_hashes):
                         if task_type in [
@@ -313,28 +313,47 @@ def _kspacing_warnings(input_set, inputs, data, warnings, kspacing_tolerance):
 
 def _potcar_hash_check(task_doc, potcar_hashes):
     """
-    Checks to make sure the POTCAR hash is equal to the correct value from the
-    pymatgen input set.
+    Checks to make sure the POTCAR summary stats is equal to the correct
+    value from the pymatgen input set.
     """
+    data_tol = 1.0e-6
 
     try:
         potcar_details = task_doc.calcs_reversed[0]["input"]["potcar_spec"]
 
-        all_match = True
+    except KeyError:
+        # Assume it is an old calculation without potcar_spec data and treat it as passing POTCAR hash check
+        return False
 
-        for entry in potcar_details:
-            symbol = entry["titel"].split(" ")[1]
-            hash = potcar_hashes[str(task_doc.calc_type)].get(symbol, None)
+    all_match = True
+    for entry in potcar_details:
+        symbol = entry["titel"].split(" ")[1]
+        ref_summ_stats = potcar_hashes[str(task_doc.calc_type)].get(symbol, None)
+        if not ref_summ_stats:
+            all_match = False
+            break
+
+        key_match = all(
+            set(ref_summ_stats["keywords"][key])
+            == set(entry["summary_stats"]["keywords"][key])
+            for key in ["header", "data"]
+        )
 
-            if not hash or hash != entry["hash"]:
-                all_match = False
-                break
+        data_match = all(
+            abs(
+                ref_summ_stats["stats"][key][stat]
+                - entry["summary_stats"]["stats"][key][stat]
+            )
+            < data_tol
+            for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"]
+            for key in ["header", "data"]
+        )
 
-        return not all_match
+        if (not key_match) or (not data_match):
+            all_match = False
+            break
 
-    except KeyError:
-        # Assume it is an old calculation without potcar_spec data and treat it as passing POTCAR hash check
-        return False
+    return not all_match
 
 
 def _magmom_check(task_doc, chemsys):
diff --git a/emmet-core/tests/test_calculation.py b/emmet-core/tests/test_calculation.py
index 892ad3a5b2..d7f52fa9e9 100644
--- a/emmet-core/tests/test_calculation.py
+++ b/emmet-core/tests/test_calculation.py
@@ -161,3 +161,30 @@ def test_calculation(test_dir, object_name, task_name):
 
     # and decoded
     MontyDecoder().process_decoded(d)
+
+
+def test_PotcarSpec(test_dir):
+    from emmet.core.vasp.calculation import PotcarSpec
+    from pymatgen.io.vasp import PotcarSingle, Potcar
+
+    try:
+        # First test, PotcarSingle object
+        potcar = PotcarSingle.from_symbol_and_functional(symbol="Si", functional="PBE")
+        ps_spec = PotcarSpec.from_potcar_single(potcar_single=potcar)
+
+        assert ps_spec.titel == potcar.symbol
+        assert ps_spec.hash == potcar.md5_header_hash
+        assert ps_spec.summary_stats == potcar._summary_stats
+
+        # Second test, Potcar object containing mulitple PotcarSingle obejcts
+        potcars = Potcar(symbols=["Ga_d", "As"], functional="PBE")
+        ps_spec = PotcarSpec.from_potcar(potcar=potcars)
+
+        for ips, ps in enumerate(ps_spec):
+            assert ps.titel == potcars[ips].symbol
+            assert ps.hash == potcars[ips].md5_header_hash
+            assert ps.summary_stats == potcars[ips]._summary_stats
+
+    except OSError:
+        # missing Pymatgen POTCARs, cannot perform test
+        return True
diff --git a/emmet-core/tests/vasp/test_vasp.py b/emmet-core/tests/vasp/test_vasp.py
index c1d3cc69d5..4afe231a90 100644
--- a/emmet-core/tests/vasp/test_vasp.py
+++ b/emmet-core/tests/vasp/test_vasp.py
@@ -5,7 +5,7 @@
 
 from emmet.core.vasp.calc_types import RunType, TaskType, run_type, task_type
 from emmet.core.vasp.task_valid import TaskDocument
-from emmet.core.vasp.validation import ValidationDoc
+from emmet.core.vasp.validation import ValidationDoc, _potcar_hash_check
 
 
 def test_task_type():
@@ -85,3 +85,57 @@ def test_ldau_validation(test_dir):
     valid = ValidationDoc.from_task_doc(task)
 
     assert valid.valid
+
+
+def test_potcar_hash_check(test_dir):
+    from pymatgen.io.vasp import PotcarSingle
+
+    with zopen(test_dir / "CoF_TaskDoc.json") as f:
+        data = json.load(f)
+
+    """
+    NB: seems like TaskDoc is not fully compatible with TaskDocument
+    excluding all keys but `last_updated` ensures TaskDocument can be built
+
+    Similarly, after a TaskDoc is dumped to a file, using
+        json.dump(
+            jsanitize(
+                < Task Doc >.model_dump()
+            ),
+        < filename > )
+    I cannot rebuild the TaskDoc without excluding the `orig_inputs` key.
+    """
+    task_doc = TaskDocument(**{key: data[key] for key in data if key != "last_updated"})
+
+    # First check: generate hashes from POTCARs in TaskDoc, check should pass
+    calc_type = str(task_doc.calc_type)
+    expected_hashes = {calc_type: {}}
+    try:
+        for spec in task_doc.calcs_reversed[0]["input"]["potcar_spec"]:
+            symbol = spec["titel"].split(" ")[1]
+            expected_hashes[calc_type][
+                symbol
+            ] = PotcarSingle.from_symbol_and_functional(
+                symbol=symbol, functional="PBE"
+            )._summary_stats
+
+    except OSError:
+        # missing Pymatgen POTCARs, cannot perform test
+        return True
+
+    assert not _potcar_hash_check(task_doc, expected_hashes)
+
+    # Second check: remove POTCAR from expected_hashes, check should fail
+
+    missing_hashes = {calc_type: {**expected_hashes[calc_type]}}
+    first_element = list(missing_hashes[calc_type])[0]
+    missing_hashes[calc_type].pop(first_element)
+    assert _potcar_hash_check(task_doc, missing_hashes)
+
+    # Third check: change data in expected hashes, check should fail
+
+    wrong_hashes = {calc_type: {**expected_hashes[calc_type]}}
+    for key in wrong_hashes[calc_type][first_element]["stats"]["data"]:
+        wrong_hashes[calc_type][first_element]["stats"]["data"][key] *= 1.1
+
+    assert _potcar_hash_check(task_doc, wrong_hashes)

From 92bbeb0dc702916a1579abba95cedb1a3533c3fc Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Thu, 16 Nov 2023 09:51:13 -0800
Subject: [PATCH 4/8] Adding builder side of commit and test files

---
 MP_POTCAR_ID.json.gz                            | Bin 0 -> 33683 bytes
 .../emmet/builders/vasp/task_validator.py       |   2 +-
 test_files/CoF_TaskDoc.json                     |   1 +
 3 files changed, 2 insertions(+), 1 deletion(-)
 create mode 100644 MP_POTCAR_ID.json.gz
 create mode 100644 test_files/CoF_TaskDoc.json

diff --git a/MP_POTCAR_ID.json.gz b/MP_POTCAR_ID.json.gz
new file mode 100644
index 0000000000000000000000000000000000000000..9b8248f2d4b893689cba4cb143985b7c2ea325d0
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diff --git a/emmet-builders/emmet/builders/vasp/task_validator.py b/emmet-builders/emmet/builders/vasp/task_validator.py
index 6329918136..a2dc6bc5e0 100644
--- a/emmet-builders/emmet/builders/vasp/task_validator.py
+++ b/emmet-builders/emmet/builders/vasp/task_validator.py
@@ -52,7 +52,7 @@ def __init__(
                         potcar = PotcarSingle.from_symbol_and_functional(
                             symbol=potcar_symbol, functional=functional
                         )
-                        hashes[calc_type][potcar_symbol] = potcar.md5_header_hash
+                        hashes[calc_type][potcar_symbol] = potcar._summary_stats
 
                 self.potcar_hashes = potcar_hashes
         else:
diff --git a/test_files/CoF_TaskDoc.json b/test_files/CoF_TaskDoc.json
new file mode 100644
index 0000000000..15f7272b0a
--- /dev/null
+++ b/test_files/CoF_TaskDoc.json
@@ -0,0 +1 @@
+{"builder_meta": {"emmet_version": "0.1.dev4174+g0d475e5.d20231116", "pymatgen_version": "2023.11.12", "pull_request": null, "database_version": null, "build_date": "2023-11-16 17:06:45.472172", "license": null}, "nsites": 16, "elements": ["Co", "F"], "nelements": 2, "composition": {"Co": 4.0, "F": 12.0}, "composition_reduced": {"Co": 1.0, "F": 3.0}, "formula_pretty": "CoF3", "formula_anonymous": "AB3", "chemsys": "Co-F", "volume": 221.28952740254556, "density": 3.479670222562854, "density_atomic": 13.830595462659097, "symmetry": {"crystal_system": "Cubic", "symbol": "Pm-3m", "number": 221, "point_group": "4/mmm", "symprec": 0.1, "version": "2.1.0"}, "tags": null, "dir_name": "aarons-mbp.dhcp.lbl.gov:/Users/aaronkaplan/Library/CloudStorage/Dropbox/postdoc_MP/software/temp", "state": "successful", "calcs_reversed": [{"dir_name": ".", "vasp_version": "6.3.2", "has_vasp_completed": "successful", "input": {"incar": {"PREC": "Accurate", "ALGO": "Normal", "ISPIN": 2, "NELM": 200, "EDIFF": 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"stats": {"header": {"MEAN": 35.81469247479674, "ABSMEAN": 35.88711523902439, "VAR": 9739.553120153067, "MIN": -4.438, "MAX": 813.5563}, "data": {"MEAN": 57.58450997818579, "ABSMEAN": 75.14279126658622, "VAR": 618533.6964084076, "MIN": -215.895962514, "MAX": 14386.6517939}}}}, {"titel": "PAW_PBE F 08Apr2002", "hash": "180141c33d032bfbfff30b3bea9d23dd", "summary_stats": {"keywords": {"header": ["dexc", "eatom", "eaug", "enmax", "enmin", "icore", "iunscr", "lcor", "lexch", "lpaw", "lultra", "ndata", "orbitaldescriptions", "pomass", "qcut", "qgam", "raug", "rcore", "rdep", "rmax", "rpacor", "rrkj", "rwigs", "step", "titel", "vrhfin", "zval"], "data": ["localpart", "gradientcorrectionsusedforxc", "atomicpseudocharge-density", "nonlocalpart", "reciprocalspacepart", "realspacepart", "reciprocalspacepart", "realspacepart", "nonlocalpart", "reciprocalspacepart", "realspacepart", "reciprocalspacepart", "realspacepart", "pawradialsets", "(5e20.12)", "augmentationcharges(nonsperical)", 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From 462cbd10431070a1a6cfb23680020a6000ed79eb Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Thu, 16 Nov 2023 09:52:01 -0800
Subject: [PATCH 5/8] Remove MP_POTCAR_ID.json.gz test file

---
 MP_POTCAR_ID.json.gz | Bin 33683 -> 0 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 MP_POTCAR_ID.json.gz

diff --git a/MP_POTCAR_ID.json.gz b/MP_POTCAR_ID.json.gz
deleted file mode 100644
index 9b8248f2d4b893689cba4cb143985b7c2ea325d0..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

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From 0d71a0ace95c77c9c4fc9620f87449aee6e05a1c Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Thu, 16 Nov 2023 10:00:24 -0800
Subject: [PATCH 6/8] Fix handling of missing POTCAR lib in tests

---
 emmet-core/tests/test_calculation.py | 2 +-
 emmet-core/tests/vasp/test_vasp.py   | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/emmet-core/tests/test_calculation.py b/emmet-core/tests/test_calculation.py
index d7f52fa9e9..85ee46c521 100644
--- a/emmet-core/tests/test_calculation.py
+++ b/emmet-core/tests/test_calculation.py
@@ -185,6 +185,6 @@ def test_PotcarSpec(test_dir):
             assert ps.hash == potcars[ips].md5_header_hash
             assert ps.summary_stats == potcars[ips]._summary_stats
 
-    except OSError:
+    except (OSError, ValueError):
         # missing Pymatgen POTCARs, cannot perform test
         return True
diff --git a/emmet-core/tests/vasp/test_vasp.py b/emmet-core/tests/vasp/test_vasp.py
index 4afe231a90..013a684fc4 100644
--- a/emmet-core/tests/vasp/test_vasp.py
+++ b/emmet-core/tests/vasp/test_vasp.py
@@ -119,7 +119,7 @@ def test_potcar_hash_check(test_dir):
                 symbol=symbol, functional="PBE"
             )._summary_stats
 
-    except OSError:
+    except (OSError, ValueError):
         # missing Pymatgen POTCARs, cannot perform test
         return True
 

From 1cc8b01106ee0936765ebab62e0ea32cafa41306 Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Thu, 16 Nov 2023 11:00:36 -0800
Subject: [PATCH 7/8] cleanup tests

---
 emmet-core/emmet/core/tasks.py       |  2 +-
 emmet-core/tests/test_calculation.py |  2 +-
 emmet-core/tests/vasp/test_vasp.py   | 28 ++++++++++++++--------------
 3 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/emmet-core/emmet/core/tasks.py b/emmet-core/emmet/core/tasks.py
index d55d24f6e5..4f47c23c4b 100644
--- a/emmet-core/emmet/core/tasks.py
+++ b/emmet-core/emmet/core/tasks.py
@@ -224,7 +224,7 @@ class CustodianDoc(BaseModel):
     )
     job: Optional[Any] = Field(
         None,
-        title="Cusotodian Job Data",
+        title="Custodian Job Data",
         description="Job data logged by custodian.",
     )
 
diff --git a/emmet-core/tests/test_calculation.py b/emmet-core/tests/test_calculation.py
index 85ee46c521..30e49d0a17 100644
--- a/emmet-core/tests/test_calculation.py
+++ b/emmet-core/tests/test_calculation.py
@@ -187,4 +187,4 @@ def test_PotcarSpec(test_dir):
 
     except (OSError, ValueError):
         # missing Pymatgen POTCARs, cannot perform test
-        return True
+        assert True
diff --git a/emmet-core/tests/vasp/test_vasp.py b/emmet-core/tests/vasp/test_vasp.py
index 013a684fc4..60527745c2 100644
--- a/emmet-core/tests/vasp/test_vasp.py
+++ b/emmet-core/tests/vasp/test_vasp.py
@@ -119,23 +119,23 @@ def test_potcar_hash_check(test_dir):
                 symbol=symbol, functional="PBE"
             )._summary_stats
 
-    except (OSError, ValueError):
-        # missing Pymatgen POTCARs, cannot perform test
-        return True
+        assert not _potcar_hash_check(task_doc, expected_hashes)
 
-    assert not _potcar_hash_check(task_doc, expected_hashes)
+        # Second check: remove POTCAR from expected_hashes, check should fail
 
-    # Second check: remove POTCAR from expected_hashes, check should fail
+        missing_hashes = {calc_type: {**expected_hashes[calc_type]}}
+        first_element = list(missing_hashes[calc_type])[0]
+        missing_hashes[calc_type].pop(first_element)
+        assert _potcar_hash_check(task_doc, missing_hashes)
 
-    missing_hashes = {calc_type: {**expected_hashes[calc_type]}}
-    first_element = list(missing_hashes[calc_type])[0]
-    missing_hashes[calc_type].pop(first_element)
-    assert _potcar_hash_check(task_doc, missing_hashes)
+        # Third check: change data in expected hashes, check should fail
 
-    # Third check: change data in expected hashes, check should fail
+        wrong_hashes = {calc_type: {**expected_hashes[calc_type]}}
+        for key in wrong_hashes[calc_type][first_element]["stats"]["data"]:
+            wrong_hashes[calc_type][first_element]["stats"]["data"][key] *= 1.1
 
-    wrong_hashes = {calc_type: {**expected_hashes[calc_type]}}
-    for key in wrong_hashes[calc_type][first_element]["stats"]["data"]:
-        wrong_hashes[calc_type][first_element]["stats"]["data"][key] *= 1.1
+        assert _potcar_hash_check(task_doc, wrong_hashes)
 
-    assert _potcar_hash_check(task_doc, wrong_hashes)
+    except (OSError, ValueError):
+        # missing Pymatgen POTCARs, cannot perform test
+        assert True

From 763e2e892e83848036c2f0a7f1221f8f2c25157a Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Thu, 16 Nov 2023 11:03:05 -0800
Subject: [PATCH 8/8] Hopefully fix weird behavior in failing matcalc tests

---
 emmet-core/tests/test_ml.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/emmet-core/tests/test_ml.py b/emmet-core/tests/test_ml.py
index 28ac75c160..ce2d1ade20 100644
--- a/emmet-core/tests/test_ml.py
+++ b/emmet-core/tests/test_ml.py
@@ -52,7 +52,7 @@
     ("calculator", "prop_kwargs"),
     [
         (get_universal_calculator("chgnet"), None),
-        ("m3gnet", {"ElasticityCalc": {"relax_structure": False}}),
+        ("M3GNet-MP-2021.2.8-PES", {"ElasticityCalc": {"relax_structure": False}}),
     ],
 )
 def test_ml_doc(calculator: Union[str, "Calculator"], prop_kwargs: dict) -> None: