Update dscribe to 2.0 (#60)

Needed for support of numpy (version 1.24.3 and higher) on Cirrus
duartegroup · Oct 24, 2023 · a19193d · a19193d
1 parent e4364c8
commit a19193d
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/mlptrain/descriptors.py b/mlptrain/descriptors.py
@@ -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])

diff --git a/requirements.txt b/requirements.txt
@@ -1,10 +1,10 @@
-numpy<=1.23.5
+numpy
+ase # needs to be updated to dev version to use plumed 
 cython
 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