Open zubatyuk opened 7 years ago
--- lib/ase_interface.py 2017-07-13 14:29:18.239944902 -0500 +++ lib/ase_interface_.py 2017-07-13 15:04:52.837327087 -0500 @@ -31,18 +31,18 @@ nolabel = True def __init__(self, build=True,gpuid=0,reslist=[],**kwargs): - Calculator.__init__(self, **kwargs) - if build: anipath = os.path.dirname(__file__) - cnstfile = anipath + '/../ANI-c08f-ntwk/rHCNO-4.6A_16-3.1A_a4-8.params' - saefile = anipath + '/../ANI-c08f-ntwk/sae_6-31gd.dat' - nnfdir = anipath + '/../ANI-c08f-ntwk/networks/' + cnstfile = kwargs.pop('cnstfile', anipath + '/../ANI-c08f-ntwk/rHCNO-4.6A_16-3.1A_a4-8.params') + saefile = kwargs.pop('saefile', anipath + '/../ANI-c08f-ntwk/sae_6-31gd.dat') + nnfdir = kwargs.pop('nnfdir', anipath + '/../ANI-c08f-ntwk/networks/') self.nc = pync.molecule(cnstfile, saefile, nnfdir, gpuid) self.Setup=True self.reslist=reslist + Calculator.__init__(self, **kwargs) + def setnc(self,nc): self.nc = nc @@ -278,19 +278,20 @@ nolabel = True def __init__(self, build=True, **kwargs): - Calculator.__init__(self, **kwargs) if build: anipath = os.path.dirname(__file__) - cnstfile = anipath + '/../ANI-c08e-ntwk/rHCNO-4.6A_16-3.1A_a4-8.params' - saefile = anipath + '/../ANI-c08e-ntwk/sae_6-31gd.dat' - nnfdir = anipath + '/../ANI-c08e-ntwk/networks/' - self.nc = pync.molecule(cnstfile, saefile, nnfdir, 0) + cnstfile = kwargs.pop('cnstfile', anipath + '/../ANI-c08f-ntwk/rHCNO-4.6A_16-3.1A_a4-8.params') + saefile = kwargs.pop('saefile', anipath + '/../ANI-c08f-ntwk/sae_6-31gd.dat') + nnfdir = kwargs.pop('nnfdir', anipath + '/../ANI-c08f-ntwk/networks/') + self.nc = pync.molecule(cnstfile, saefile, nnfdir, gpuid) self.Setup = True def setnc(self, nc): self.nc = nc + Calculator.__init__(self, **kwargs) + def calculate(self, atoms=None, properties=['energy'], system_changes=all_changes): Calculator.calculate(self, atoms, properties, system_changes)
This will accept cnstfile, saefile and nnfdir params (full path to file/dir), but will not pass these params to Calculator.__init__
cnstfile
saefile
nnfdir
Calculator.__init__
@zubatyuk feel free to edit/modify interface code and PR!