v0.2.0 in fresh conda environment problem

[pjgrandinetti]

There seem to be issues installing v0.2.0 in a fresh conda environment.

We start with

conda create -n temp python=3.9
conda activate temp
pip install mrinversion

Then we tried to run the notebook from the gallery: plot_2d_4_MgO.SiO2.ipynb

But we got an error that astropy was not available, so we did

pip install astropy

However, immediately following the imports, we encountered the error below.

Any suggestions?

---

ValidationError Traceback (most recent call last)
Cell In[2], line 5
2 import matplotlib.pyplot as plt
3 import numpy as np
----> 5 from mrinversion.kernel.nmr import ShieldingPALineshape
6 from mrinversion.linear_model import SmoothLasso, TSVDCompression
7 from mrinversion.utils import plot_3d, to_Haeberlen_grid

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrinversion/kernel/init.py:2
1 # -- coding: utf-8 --
----> 2 from mrinversion.kernel.relaxation import T1 # NOQA
3 from mrinversion.kernel.relaxation import T2 # NOQA

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrinversion/kernel/relaxation.py:5
2 import numpy as np
4 from .utils import _supersampled_coordinates
----> 5 from mrinversion.kernel.base import BaseModel
8 class T2(BaseModel):
9 r"""
10 A class for simulating the kernel of T2 decaying functions,
11
(...)
19 dictionary objects representing the x-y coordinate grid.
20 """

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrinversion/kernel/base.py:6
4 import csdmpy as cp
5 import numpy as np
----> 6 from mrsimulator.methods import BlochDecaySpectrum
8 from .utils import _x_y_to_zeta_eta_distribution
10 dimension_list = (cp.Dimension, cp.LinearDimension, cp.MonotonicDimension)

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrsimulator/init.py:39
37 from .spin_system import Coupling # lgtm [py/import-own-module] # noqa:F401
38 from .spin_system import SpinSystem # lgtm [py/import-own-module] # noqa:F401
---> 39 from .simulator import Simulator # lgtm [py/import-own-module] # noqa:F401
40 from .method.spectral_dimension import ( # lgtm [py/import-own-module] # noqa:F401
41 SpectralDimension,
42 )
43 from .method import Method # lgtm [py/import-own-module] # noqa:F401

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrsimulator/simulator/init.py:15
13 from mrsimulator import SpinSystem
14 from mrsimulator.base_model import one_d_spectrum
---> 15 from mrsimulator.method import Method
16 from mrsimulator.spin_system.isotope import Isotope
17 from mrsimulator.utils import flatten_dict

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrsimulator/method/init.py:21
18 from pydantic import PrivateAttr
19 from pydantic import validator
---> 21 from .event import MixingEvent # noqa: F401
22 from .event import SpectralEvent # noqa: F401
23 from .plot import plot as _plot

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrsimulator/method/event.py:172
168 extra = "forbid"
169 validate_assignment = True
--> 172 class ConstantDurationEvent(BaseEvent): # TransitionModulationEvent
173 r"""Base ConstantDurationEvent class defines the spin environment and the
174 transition query for a segment of the transition pathway. The frequency from this
175 event contribute to the spectrum as amplitudes.
(...)
202 from this query will contribute to the net frequency.
203 """
204 duration: float

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/mrsimulator/method/event.py:216, in ConstantDurationEvent()
206 property_unit_types: ClassVar[Dict] = {
207 "duration": "time",
208 **BaseEvent.property_unit_types,
209 }
210 property_default_units: ClassVar[Dict] = {
211 "duration": "µs",
212 **BaseEvent.property_default_units,
213 }
214 property_units: Dict = {
215 "duration": "µs",
--> 216 **BaseEvent().property_default_units,
217 }
219 test_vars: ClassVar[Dict] = {"duration": 0.0}
221 class Config:

File ~/anaconda3/envs/temp/lib/python3.9/site-packages/pydantic/main.py:253, in BaseModel.init(self, **data)
251 # __tracebackhide__ tells pytest and some other tools to omit this function from tracebacks
252 tracebackhide = True
--> 253 validated_self = self.pydantic_validator.validate_python(data, self_instance=self)
254 if self is not validated_self:
255 warnings.warn(
256 'A custom validator is returning a value other than self.\n'
257 "Returning anything other than self from a top level model validator isn't supported when validating via __init__.\n"
258 'See the model_validator docs (https://docs.pydantic.dev/latest/concepts/validators/#model-validators) for more details.',
259 stacklevel=2,
260 )

ValidationError: 1 validation error for BaseEvent
rotor_frequency
Input should be a valid number [type=float_type, input_value=None, input_type=NoneType]
For further information visit https://errors.pydantic.dev/2.11/v/float_type

[deepanshs]

The distribution build for mrsimulator==1.0 is for python version 3.10 to 3.13 only. By creating a conda env for python 3.9, the pip install mrinversion pulls the last release version of mrsimulator==0.7 for py=3.9, which is causing pydantic validation error.

Recommended steps for fix:

conda create -n temp python=3.10
conda activate temp
pip install mrinversion