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Adding tidynamics to requirements #4853

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Adding tidynamics to requirements #4853

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8d79fee
add tidynamics to requirements.txt
tulga-rdn Dec 20, 2024
51d83ed
remove tidynamics not detected error
tulga-rdn Dec 20, 2024
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14 changes: 1 addition & 13 deletions package/MDAnalysis/analysis/msd.py
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Expand Up @@ -392,19 +392,7 @@ def _conclude_fft(self): # with FFT, np.float64 bit prescision required.
r""" Calculates the MSD via the FCA fast correlation algorithm.

"""
try:
import tidynamics
except ImportError:
raise ImportError("""ERROR --- tidynamics was not found!

tidynamics is required to compute an FFT based MSD (default)

try installing it using pip eg:

pip install tidynamics

or set fft=False""")

import tidynamics
positions = self._position_array.astype(np.float64)
for n in tqdm(range(self.n_particles)):
self.results.msds_by_particle[:, n] = tidynamics.msd(
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1 change: 1 addition & 0 deletions package/requirements.txt
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Expand Up @@ -22,3 +22,4 @@ mdanalysis_sphinx_theme >=1.0.1
sphinx_sitemap
threadpoolctl
tqdm
tidynamics
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