diff --git a/ipi/pes/bath.py b/ipi/pes/bath.py index 37b764135..c49c63de6 100644 --- a/ipi/pes/bath.py +++ b/ipi/pes/bath.py @@ -2,6 +2,8 @@ import numpy as np +from ipi.utils.messages import verbosity, warning + __DRIVER_NAME__ = "bath" __DRIVER_CLASS__ = "Harmonic_Bath_explicit" @@ -10,7 +12,7 @@ class Harmonic_Bath_explicit(object): """Explicit description of an Harmonic bath""" def __init__(self, nbath, m, eta0, eps1, eps2, deltaQ, w_c, *args, **kwargs): - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, ) diff --git a/ipi/pes/driverdipole.py b/ipi/pes/driverdipole.py index ee06012cb..2a87b9242 100644 --- a/ipi/pes/driverdipole.py +++ b/ipi/pes/driverdipole.py @@ -4,6 +4,9 @@ import json import numpy as np import warnings + +from ipi.utils.messages import verbosity, warning + import importlib from .dummy import Dummy_driver @@ -135,7 +138,7 @@ class driverdipole_driver(Dummy_driver): } def __init__(self, *args, **kwargs): - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, ) diff --git a/ipi/pes/elphmod.py b/ipi/pes/elphmod.py index 8b9bf88a1..f4068d1c4 100644 --- a/ipi/pes/elphmod.py +++ b/ipi/pes/elphmod.py @@ -3,6 +3,8 @@ import sys from .dummy import Dummy_driver +from ipi.utils.messages import verbosity, warning + __DRIVER_NAME__ = "elphmod" __DRIVER_CLASS__ = "ModelIIIDriver" @@ -16,7 +18,7 @@ class ModelIIIDriver(Dummy_driver): def check_parameters(self): """Check arguments and load driver instance.""" - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, ) diff --git a/ipi/pes/mace.py b/ipi/pes/mace.py index 4e96a473f..0aea548bb 100644 --- a/ipi/pes/mace.py +++ b/ipi/pes/mace.py @@ -2,6 +2,8 @@ from .ase import ASEDriver +from ipi.utils.messages import verbosity, warning + MACECalculator = None __DRIVER_NAME__ = "mace" @@ -25,7 +27,7 @@ class MACE_driver(ASEDriver): """ def __init__(self, template, model, device="cpu", *args, **kwargs): - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, ) diff --git a/ipi/pes/rascal.py b/ipi/pes/rascal.py index 95bcec8f8..7bef90025 100644 --- a/ipi/pes/rascal.py +++ b/ipi/pes/rascal.py @@ -4,6 +4,7 @@ from ipi.utils.mathtools import det_ut3x3 from ipi.utils.units import unit_to_internal, unit_to_user +from ipi.utils.messages import verbosity, warning RascalCalc = None @@ -29,7 +30,7 @@ class Rascal_driver(Dummy_driver): def __init__(self, model, template, *args, **kwargs): global RascalCalc - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, ) diff --git a/ipi/pes/so3lr.py b/ipi/pes/so3lr.py index 1ac57e358..c0ee083c5 100644 --- a/ipi/pes/so3lr.py +++ b/ipi/pes/so3lr.py @@ -1,6 +1,7 @@ """ An interface for the [SO3LR](https://github.com/general-molecular-simulations/so3lr) calculator """ from .ase import ASEDriver +from ipi.utils.messages import verbosity, warning So3lrCalculator = None @@ -18,7 +19,7 @@ class SO3LR_driver(ASEDriver): """ def __init__(self, *args, **kwargs): - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, ) diff --git a/ipi/pes/spline.py b/ipi/pes/spline.py index a39ffb858..3adbd0821 100644 --- a/ipi/pes/spline.py +++ b/ipi/pes/spline.py @@ -6,6 +6,8 @@ from scipy import interpolate import json +from ipi.utils.messages import verbosity, warning + """Spline driver. This is not a serious interpolation, use it if you know what you are doing. """ factor_coord = 5 mass = 1836 @@ -21,7 +23,7 @@ class Spline_driver(Dummy_driver): """\nspline driver requires specification of filename that contains 5 columns (pos, f1,f2,f3,e) to perform 3x1D spline.\nExample: python driver.py -m spline -u -o \n""" def __init__(self, data_file, *args, **kwargs): - warnings( + warning( "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.", verbosity.low, )