From cf74431c3157c6ff33f34cba0fa631c7938a0d1d Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Wed, 29 Mar 2023 11:41:52 +0200 Subject: [PATCH] Fix new dtype values for Numpy. Numpy does not allow anylonger types np.int or np.float. These are replaced simply by int and float python native types. --- src/msspec/calcio.py | 6 +++--- src/msspec/calculator.py | 2 +- src/msspec/parameters.py | 6 +++--- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/msspec/calcio.py b/src/msspec/calcio.py index d83dc74..1caec75 100644 --- a/src/msspec/calcio.py +++ b/src/msspec/calcio.py @@ -727,15 +727,15 @@ class SpecIO(object): content += line nat = p.extra_nat - nra_arr = np.ones((nat), dtype=np.int) + nra_arr = np.ones((nat), dtype=int) thfwd_arr = np.ones((nat)) path_filtering = p.extra_parameters['calculation'].get_parameter( 'path_filtering').value if (path_filtering is not None and 'backward_scattering' in path_filtering): - ibwd_arr = np.ones((nat), dtype=np.int) + ibwd_arr = np.ones((nat), dtype=int) else: - ibwd_arr = np.zeros((nat), dtype=np.int) + ibwd_arr = np.zeros((nat), dtype=int) thbwd_arr = np.ones((nat)) for at in p.extra_atoms: i = at.get('proto_index') - 1 diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index 8b937be..2f92fec 100644 --- a/src/msspec/calculator.py +++ b/src/msspec/calculator.py @@ -301,7 +301,7 @@ class _MSCALCULATOR(Calculator): wf = 4.5 source_energy = self.source_parameters.get_parameter('energy').value ke = source_energy - binding_energy - wf - #return np.array(ke, dtype=np.float).flatten() + #return np.array(ke, dtype=float).flatten() return ke diff --git a/src/msspec/parameters.py b/src/msspec/parameters.py index 17f8ac8..59f967d 100644 --- a/src/msspec/parameters.py +++ b/src/msspec/parameters.py @@ -1310,8 +1310,8 @@ class ScanParameters(BaseParameters): # LOGGER.error('Incompatible options!') # raise ValueError(msg) - # p._value = np.array(p.value, dtype=np.float).flatten() - arr = np.array(p.value, dtype=np.float).flatten() + # p._value = np.array(p.value, dtype=float).flatten() + arr = np.array(p.value, dtype=float).flatten() theta0 = arr[0] theta1 = arr[-1] @@ -1345,7 +1345,7 @@ class ScanParameters(BaseParameters): # LOGGER.error('Incompatible options') # raise ValueError(msg) - arr = np.array(p.value, dtype=np.float).flatten() + arr = np.array(p.value, dtype=float).flatten() phi0 = arr[0] phi1 = arr[-1]