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Merge pull request #289 from materialsproject/update
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Fix CO2 correction at new temperature
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mattmcdermott authored Jul 11, 2024
2 parents fa1aa1b + 3566870 commit 3c06dbd
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Showing 4 changed files with 13 additions and 21 deletions.
19 changes: 10 additions & 9 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -53,17 +53,18 @@ docs = [
"sphinx==7.2.6",
]
tests = [
"mp-api==0.39.4", # required for testing get_entry_set job
"pytest==7.4.3",
"pytest-cov==4.1.0",
"pytest-xdist==3.5.0",
"mp-api==0.41.2", # required for testing get_entry_set job
"pytest==8.2.2",
"pytest-cov==5.0.0",
"pytest-xdist==3.6.1",
]
strict = [
"pymatgen==2023.12.18",
"numba==0.58.1",
"jobflow==0.1.15",
"ray==2.9.0",
"rustworkx==0.13.2",
"pymatgen==2024.6.10",
"numba==0.59.1",
"numpy==1.26.4",
"jobflow==0.1.17",
"ray==2.32.0",
"rustworkx==0.15.1",
]

[project.urls]
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5 changes: 1 addition & 4 deletions src/rxn_network/entries/gibbs.py
Original file line number Diff line number Diff line change
Expand Up @@ -333,10 +333,7 @@ def __eq__(self, other):
if getattr(self, "entry_id", None) and getattr(other, "entry_id", None):
return self.entry_id == other.entry_id

if self.composition != other.composition:
return False

return True
return not self.composition != other.composition

def __hash__(self):
return hash(
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5 changes: 1 addition & 4 deletions src/rxn_network/entries/interpolated.py
Original file line number Diff line number Diff line change
Expand Up @@ -121,10 +121,7 @@ def __eq__(self, other) -> bool:
if getattr(self, "entry_id", None) and getattr(other, "entry_id", None):
return self.entry_id == other.entry_id

if self.composition != other.composition:
return False

return True
return not self.composition != other.composition

def __hash__(self):
return hash(
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5 changes: 1 addition & 4 deletions src/rxn_network/reactions/basic.py
Original file line number Diff line number Diff line change
Expand Up @@ -472,10 +472,7 @@ def __eq__(self, other) -> bool:
if not set(self.reactants) == set(other.reactants):
return False

if not set(self.products) == set(other.products):
return False

return True
return set(self.products) == set(other.products)

def __hash__(self):
return hash(
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