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Removed malloc NPH_M parameter.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 

In get_theta_phi_scan, the malloc keyword was given
with NPH_M=8000. It was enough for most of calculations
but it was also impossible to change in cases where more
memory was needed. The keyword is now removed so that
it can be direclty specified by the user if needed.
The default value was increased to 8000 instead of 2000.
This commit is contained in:
Sylvain Tricot 2021-12-13 18:51:12 +01:00
parent 38023dcd52
commit 74ca8f467f
2 changed files with 2 additions and 2 deletions
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4
src/msspec/calculator.py
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@ -383,7 +383,7 @@ class _MSCALCULATOR(Calculator):
'NODES_EX_M' : 3, 'NODES_EX_M' : 3,
'NSPIN_M' : 1, # to change for spin dependent 'NSPIN_M' : 1, # to change for spin dependent
'NTH_M' : 2000, 'NTH_M' : 2000,
'NPH_M' : 2000, 'NPH_M' : 8000,
'NDIM_M' : 100000, 'NDIM_M' : 100000,
'N_TILT_M' : 11, # to change see extdir.f 'N_TILT_M' : 11, # to change see extdir.f
'N_ORD_M' : 250, 'N_ORD_M' : 250,
@ -943,7 +943,7 @@ class _PED(_MSCALCULATOR):
""" """
data = self._get_scan(scan_type='theta_phi', level=level, theta=theta, data = self._get_scan(scan_type='theta_phi', level=level, theta=theta,
phi=phi, kinetic_energy=kinetic_energy, data=data, phi=phi, kinetic_energy=kinetic_energy, data=data,
malloc={'NPH_M': 8000}, **kwargs) **kwargs)
return data return data
def get_energy_scan(self, phi=0, theta=0, def get_energy_scan(self, phi=0, theta=0,

0
utils/dockerized/linux/msspec Normal file → Executable file
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