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make muq optional (like the docs say!) and add a helpful msg if missing
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Lines changed: 5 additions & 3 deletions

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environment.yml

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@@ -79,7 +79,6 @@ dependencies:
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- conda-forge::gprof2dot
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- conda-forge::numdifftools
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- conda-forge::quantities
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- conda-forge::muq
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- conda-forge::lpsolve55
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- conda-forge::ringdecomposerlib-python
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rmgpy/rmg/main.py

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@@ -1274,8 +1274,11 @@ def run_uncertainty_analysis(self):
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if self.uncertainty is not None and self.uncertainty["global"]:
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try:
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import muq
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except ImportError:
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logging.error("Unable to import MUQ. Skipping global uncertainty analysis.")
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except ImportError as ie:
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logging.error(
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f"Skipping global uncertainty analysis! Unable to import MUQ (original error: {str(ie)})."
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"Install muq with 'conda install -c conda-forge muq'."
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)
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self.uncertainty["global"] = False
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else:
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import re

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