From fe7e7f7209a93803e163ffb85b497d1a28e75737 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Tue, 29 Aug 2023 14:16:31 -0700 Subject: [PATCH 1/2] support pydantic v1 and v2 --- environment.yml | 2 +- openfe/protocols/openmm_rfe/equil_rfe_settings.py | 6 +++++- openfe/protocols/openmm_utils/omm_settings.py | 5 ++++- 3 files changed, 10 insertions(+), 3 deletions(-) diff --git a/environment.yml b/environment.yml index c55730f95..0c630fe45 100644 --- a/environment.yml +++ b/environment.yml @@ -11,7 +11,7 @@ dependencies: - pytest-xdist - pytest-cov - pytest-rerunfailures - - pydantic<2.0 + - pydantic - coverage - cinnabar ==0.3.0 - openff-toolkit>=0.13.0 diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py index 16a805d75..221805dcb 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_settings.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_settings.py @@ -9,7 +9,6 @@ from __future__ import annotations from typing import Optional -from pydantic import validator from openff.units import unit import os @@ -24,6 +23,11 @@ OpenMMEngineSettings, IntegratorSettings, SimulationSettings ) +try: + from pydantic.v1 import validator +except ImportError: + from pydantic import validator + class AlchemicalSettings(SettingsBaseModel): class Config: diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 6f4cc48bb..89a9806fd 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -9,7 +9,6 @@ from __future__ import annotations from typing import Optional -from pydantic import validator from openff.units import unit import os @@ -20,6 +19,10 @@ ThermoSettings, ) +try: + from pydantic.v1 import validator +except ImportError: + from pydantic import validator class SystemSettings(SettingsBaseModel): """Settings describing the simulation system settings.""" From f641af797ad68a8121d93e59e46d10d64f7982b5 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Tue, 29 Aug 2023 14:32:45 -0700 Subject: [PATCH 2/2] check to make sure it works with pydantic v1 --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index 0c630fe45..569637b79 100644 --- a/environment.yml +++ b/environment.yml @@ -11,7 +11,7 @@ dependencies: - pytest-xdist - pytest-cov - pytest-rerunfailures - - pydantic + - pydantic <2 - coverage - cinnabar ==0.3.0 - openff-toolkit>=0.13.0