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Update dscribe to 2.0 #60

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merged 4 commits into from
Oct 24, 2023
Merged

Update dscribe to 2.0 #60

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4e3bb10
Update dscribe to 2.0
juraskov Oct 22, 2023
f399468
requirements correction
juraskov Oct 23, 2023
37ac69e
Removed ase from requirements (installed by dscribe anyway) and remov…
juraskov Oct 23, 2023
4b023e8
Added ase back with comment
juraskov Oct 23, 2023
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6 changes: 3 additions & 3 deletions mlptrain/descriptors.py
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Expand Up @@ -52,9 +52,9 @@ def soap_matrix(*args: Union[mlt.ConfigurationSet, mlt.Configuration],
# Compute the average SOAP vector where the expansion coefficients are
# calculated over averages over each site
soap_desc = SOAP(species=elements,
rcut=5, # Distance cutoff (Å)
nmax=6, # Maximum order of the radial
lmax=6, # Maximum order of the angular
r_cut=5, # Distance cutoff (Å)
n_max=6, # Maximum order of the radial
l_max=6, # Maximum order of the angular
average='inner')

soap_vec = soap_desc.create([conf.ase_atoms for conf in configurations])
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2 changes: 1 addition & 1 deletion requirements.txt
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Expand Up @@ -4,7 +4,7 @@ scipy
autode==1.1*
# ase # Must be installed from https://github.com/rosswhitfield/ase:master
coloredlogs
dscribe==1.*
dscribe==2.0*
matplotlib-base
pytest
py-plumed
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