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suppress runtime warning from boltztrap2#4510

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shyuep merged 1 commit intomaterialsproject:masterfrom
DanielYang59:suppress-boltztrap2-warning
Oct 7, 2025
Merged

suppress runtime warning from boltztrap2#4510
shyuep merged 1 commit intomaterialsproject:masterfrom
DanielYang59:suppress-boltztrap2-warning

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@DanielYang59 DanielYang59 commented Oct 4, 2025 •
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close #2317

Filter the following warnings:

/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:68: RuntimeWarning: divide by zero encountered in matmul
  R = np.linalg.norm(Rvec @ lattvec.T, axis=1)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:68: RuntimeWarning: overflow encountered in matmul
  R = np.linalg.norm(Rvec @ lattvec.T, axis=1)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:68: RuntimeWarning: invalid value encountered in matmul
  R = np.linalg.norm(Rvec @ lattvec.T, axis=1)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:81: RuntimeWarning: divide by zero encountered in matmul
  phase0 = np.exp(tpii * kp @ equiv.T)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:81: RuntimeWarning: overflow encountered in matmul
  phase0 = np.exp(tpii * kp @ equiv.T)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:81: RuntimeWarning: invalid value encountered in matmul
  phase0 = np.exp(tpii * kp @ equiv.T)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:94: RuntimeWarning: divide by zero encountered in matmul
  Hmat = (phaseR[:, 1:] @ (phaseR[:, 1:] * rhoi[1:]).conj().T).real
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:94: RuntimeWarning: overflow encountered in matmul
  Hmat = (phaseR[:, 1:] @ (phaseR[:, 1:] * rhoi[1:]).conj().T).real
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:94: RuntimeWarning: invalid value encountered in matmul
  Hmat = (phaseR[:, 1:] @ (phaseR[:, 1:] * rhoi[1:]).conj().T).real
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:96: RuntimeWarning: divide by zero encountered in matmul
  coeffs = rhoi * (rlambda.T @ phaseR)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:96: RuntimeWarning: overflow encountered in matmul
  coeffs = rhoi * (rlambda.T @ phaseR)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:96: RuntimeWarning: invalid value encountered in matmul
  coeffs = rhoi * (rlambda.T @ phaseR)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:174: RuntimeWarning: divide by zero encountered in matmul
  np.matmul(dallvec, lattvec.T, out=allvec)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:174: RuntimeWarning: overflow encountered in matmul
  np.matmul(dallvec, lattvec.T, out=allvec)
/Users/yang/developer/pmg/.venv/lib/python3.13/site-packages/BoltzTraP2/fite.py:174: RuntimeWarning: invalid value encountered in matmul
  np.matmul(dallvec, lattvec.T, out=allvec)

Generated plot:
boltztrap2_C_mu_temp

Boltztrap2 was installed from my fork: "BoltzTraP2 @ git+https://gitlab.com/DanielYang59/BoltzTraP2.git@bump-min-cmake-ver"

@shyuep shyuep merged commit b2e5f1a into materialsproject:master Oct 7, 2025
42 of 44 checks passed
@DanielYang59 DanielYang59 deleted the suppress-boltztrap2-warning branch October 7, 2025 07:15
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@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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divide by zero encountered in true_divide error

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