From 74ca8f467f59400bae4b2ae2d3b6e135f641deaf Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Mon, 13 Dec 2021 18:51:12 +0100 Subject: [PATCH] Removed malloc NPH_M parameter. 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. --- src/msspec/calculator.py | 4 ++-- utils/dockerized/linux/msspec | 0 2 files changed, 2 insertions(+), 2 deletions(-) mode change 100644 => 100755 utils/dockerized/linux/msspec 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