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[HOLD 2.7.0] Add pandas to nightly wheel installs #4239

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Aug 16, 2023
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2 changes: 1 addition & 1 deletion .github/workflows/gh-ci-cron.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ jobs:
# overwrite installs by picking up nightly wheels
- name: nightly_wheels
run: |
pip install --pre -U -i https://pypi.anaconda.org/scientific-python-nightly-wheels/simple scipy numpy networkx matplotlib
pip install --pre -U -i https://pypi.anaconda.org/scientific-python-nightly-wheels/simple scipy numpy networkx matplotlib pandas

- name: list_deps
run: |
Expand Down
14 changes: 9 additions & 5 deletions package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py
Original file line number Diff line number Diff line change
Expand Up @@ -250,6 +250,10 @@

from ...due import due, Doi


logger = logging.getLogger(__name__)


due.cite(Doi("10.1039/C9CP01532A"),
description="Hydrogen bond analysis implementation",
path="MDAnalysis.analysis.hydrogenbonds.hbond_analysis",
Expand Down Expand Up @@ -838,25 +842,25 @@ def lifetime(self, tau_max=20, window_step=1, intermittency=0):
"""

if self.results.hbonds is None:
logging.error(
logger.error(
"Autocorrelation analysis of hydrogen bonds cannot be done"
"before the hydrogen bonds are found"
)
logging.error(
logger.error(
"Autocorrelation: Please use the .run() before calling this"
"function"
)
raise NoDataError(".hbonds attribute is None: use .run() first")

if self.step != 1:
logging.warning(
logger.warning(
"Autocorrelation: Hydrogen bonds were computed with step > 1."
)
logging.warning(
logger.warning(
"Autocorrelation: We recommend recomputing hydrogen bonds with"
" step = 1."
)
logging.warning(
logger.warning(
"Autocorrelation: if you would like to allow bonds to break"
" and reform, please use 'intermittency'"
)
Expand Down
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