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Docker: Upgrade python packages (#5172)

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Ole Schütt 2026-05-12 13:31:01 +02:00 • committed by GitHub
parent 49c4bc4af3
commit 37a23bdd17
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7 changed files with 10 additions and 13 deletions
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1
tools/docker/Dockerfile.test_doxygen
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@ -15,7 +15,6 @@ ENV PATH="/opt/venv/bin:$PATH"
# Install sources.
ARG GIT_COMMIT_SHA
COPY ./src ./src
COPY ./exts ./exts
COPY ./data ./data
COPY ./docs ./docs
COPY ./tools ./tools

1
tools/docker/Dockerfile.test_misc
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@ -15,7 +15,6 @@ ENV PATH="/opt/venv/bin:$PATH"
# Install sources.
ARG GIT_COMMIT_SHA
COPY ./src ./src
COPY ./exts ./exts
COPY ./data ./data
COPY ./docs ./docs
COPY ./tools ./tools

1
tools/docker/generate_dockerfiles.py
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@ -429,7 +429,6 @@ ENV PATH="/opt/venv/bin:$PATH"
# Install sources.
ARG GIT_COMMIT_SHA
COPY ./src ./src
COPY ./exts ./exts
COPY ./data ./data
COPY ./docs ./docs
COPY ./tools ./tools

10
tools/docker/scripts/install_misc.sh
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@ -27,11 +27,11 @@ export PATH="/opt/venv/bin:$PATH"
# install python packages
pip3 install -r pao-ml-requirements.txt \
numpy==2.3.5 \
matplotlib==3.10.7 \
requests==2.33.0 \
types-requests==2.32.4.20250913 \
mypy==1.19.0
numpy==2.4.4 \
matplotlib==3.10.9 \
requests==2.34.0 \
types-requests==2.33.0.20260508 \
mypy==2.1.0
# download inputs for minimax_to_fortran_source.py
wget -q https://www.cp2k.org/static/downloads/1_xData.zip

6
tools/pao-ml/requirements.txt
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@ -1,6 +1,6 @@
e3nn==0.5.9
nequip==0.16.1
torch==2.10.0
e3nn==0.6.0
nequip==0.17.1
torch==2.11.0
#EOF

2
tools/vibronic_spec/calculators/imdho_methods.py
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@ -196,7 +196,7 @@ def _integrate_imdho_time_domain(
if spectrum_type == "absorption":
integrand *= 1 / np.pi
slice_integral = float(np.trapz(integrand, dx=delta_time))
slice_integral = float(np.trapezoid(integrand, dx=delta_time))
if abs(slice_integral) < convergence:
convergence_reached = True

2
tools/vibronic_spec/calculators/lq3_methods.py
View file

@ -133,7 +133,7 @@ def _integrate_lq3_time_domain(
energy_difference * time_array + gammas[state_idx - 1] * time_array**3
)
slice_integral = float(np.trapz(integrand, dx=delta_time))
slice_integral = float(np.trapezoid(integrand, dx=delta_time))
if abs(slice_integral) < convergence:
convergence_reached = True