update aimnet script binary

anooplab · Jun 29, 2024 · 57bcf12 · 57bcf12
1 parent eb710ea
commit 57bcf12
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/pyar/interface/aimnet_2.py b/pyar/interface/aimnet_2.py
@@ -23,7 +23,7 @@
 print(device)
 
 #Plese adjust the path according the cloned repo.
-aimnet2 = torch.jit.load('~/pyar/pyar/AIMNet2/models/aimnet2_wb97m-d3_0.jpt', map_location=device)
+aimnet2 = torch.jit.load('aimnet2_wb97m-d3_0.jpt', map_location=device)
 
 class Aimnet2(SF):
     def __init__(self, molecule, qc_params):
@@ -46,7 +46,7 @@ def __init__(self, molecule, qc_params):
         self.inp_min_file = 'trial_' + self.job_name + '_min.xyz'
         self.out_file = 'trial_' + self.job_name + '.out'
 
-        self.cmd = f"python ~/pyar/pyar/AIMNet2/calculators/aimnet2_ase_opt.py  ~/pyar/pyar/AIMNet2/models/aimnet2_wb97m-d3_0.jpt --traj result.traj {self.inp_file} {self.inp_min_file}"
+        self.cmd = f"python aimnet2_ase_opt.py  aimnet2_wb97m-d3_0.jpt --traj result.traj {self.inp_file} {self.inp_min_file}"
         if self.charge != 0:
             self.cmd = "{} -c {}".format(self.cmd, self.charge)
 

diff --git a/setup.py b/setup.py
@@ -12,7 +12,9 @@
         'pyar/scripts/pyar-optimiser',
         'pyar/scripts/pyar-tabu',
         'pyar/scripts/pyar-clustering',
-        'pyar/scripts/pyar-similarity'
+        'pyar/scripts/pyar-similarity',
+        'pyar/AIMNet2/calculators/aimnet2_ase_opt.py',
+        'pyar/AIMNet2/models/aimnet2_wb97m-d3_0.jpt'
     ],
     url='https://github.com/anooplab/pyar',
     license='GPL v3',