diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index 6234094..8b937be 100644 --- a/src/msspec/calculator.py +++ b/src/msspec/calculator.py @@ -383,7 +383,7 @@ class _MSCALCULATOR(Calculator): 'NODES_EX_M' : 3, 'NSPIN_M' : 1, # to change for spin dependent 'NTH_M' : 2000, - 'NPH_M' : 2000, + 'NPH_M' : 8000, 'NDIM_M' : 100000, 'N_TILT_M' : 11, # to change see extdir.f 'N_ORD_M' : 250, @@ -943,7 +943,7 @@ class _PED(_MSCALCULATOR): """ data = self._get_scan(scan_type='theta_phi', level=level, theta=theta, phi=phi, kinetic_energy=kinetic_energy, data=data, - malloc={'NPH_M': 8000}, **kwargs) + **kwargs) return data def get_energy_scan(self, phi=0, theta=0, diff --git a/utils/dockerized/linux/msspec b/utils/dockerized/linux/msspec old mode 100644 new mode 100755