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Hiphive trial #9

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adding LTC calculators
1. supports shengBTE, almaBTE & phono3py as of now.
2. before running any of these calculators, make sure to successfully compile them as explained on their respective websites.
3.Also, remember to put the execution command for each of these calculators in atomate2.yaml file
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hrushikesh-s committed Mar 29, 2024
commit 7250e2a6dbb42f89ec4f5831ddde03c6f16dbbe4
4 changes: 2 additions & 2 deletions src/atomate2/settings.py
Original file line number Diff line number Diff line change
@@ -194,12 +194,12 @@ class Atomate2Settings(BaseSettings):

# ShengBTE settings
SHENGBTE_CMD: str = Field(
"shengbte", description="Command to run 3 phonon ShengBTE."
"ShengBTE", description="Command to run 3 phonon ShengBTE."
)

# AlmaBTE settings
ALMABTE_CMD: str = Field(
"almabte", description="Command to run 4 phonon AlmaBTE."
"ShengBTE", description="Command to run 4 phonon AlmaBTE."
)

# Phono3py settings