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| """ | |
| Simple, self-contained example showing how to get Pydantic and Pint to play nicely together. | |
| This uses Pydantic v2 (only). | |
| This doesn't yet handle arrays or OpenMM objects, but should be tractable and is called out below. | |
| No (explicit) effort is made to ensure floats or ints remain the same type and don't get ducked. | |
| """ | |
| from pint import UnitRegistry, Quantity |
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| $ git diff | cat && cibuildwheel 15:13:06 ☁ 1.10.0 ☂ | |
| diff --git a/basesetup.py b/basesetup.py | |
| index a4535a9d..add89a4a 100644 | |
| --- a/basesetup.py | |
| +++ b/basesetup.py | |
| @@ -60,9 +60,7 @@ class CompilerDetection: | |
| self.compiler_args_sse2 = [] | |
| self.compiler_args_sse3 = ["-mssse3"] if (self.sse3_enabled and not self.msvc) else [] | |
| self.compiler_args_neon = [] | |
| - self.compiler_args_warn = ( |
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| $ micromamba repoquery whoneeds openmmforcefields -c conda-forge 8:45:32 ☁ temporarily-no-gaff ☂ | |
| Getting repodata from channels... | |
| conda-forge/osx-arm64 9.5MB @ 12.1MB/s 0.8s | |
| conda-forge/noarch 14.5MB @ 14.1MB/s 1.0s | |
| Name Version Build Depends Channel Subdir | |
| ──────────────────────────────────────────────────────────────────────────────── | |
| asapdiscovery 0.3.1 py311h267d04e_1 conda-forge osx-arm64 | |
| asapdiscovery 0.3.1 py310hbe9552e_1 conda-forge osx-arm64 | |
| espaloma 0.3.1 pyhd8ed1ab_0 conda-forge noarch |
mattwthompson
/ log.txt
Created
April 26, 2024 18:32
micromamba repoquery whoneeds netcdf4 -c conda-forge > log.txt
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| Getting repodata from channels... | |
| conda-forge/osx-arm64 Using cache | |
| conda-forge/noarch Using cache | |
| Name Version Build Depends Channel Subdir | |
| ──────────────────────────────────────────────────────────────────────────────────────────────── | |
| abipy 0.7.0 pyh9f0ad1d_1 conda-forge noarch | |
| abipy 0.9.7 pyhd8ed1ab_0 conda-forge noarch | |
| abipy 0.8.0 pyh9f0ad1d_0 conda-forge noarch | |
| abipy 0.9.0 pyhd8ed1ab_0 conda-forge noarch |
mattwthompson
/ temperature.py
Created
March 28, 2024 18:00
Quick example using annotated types for Pint/Pydantic v2 compatibility
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| from openff.units import Quantity | |
| from typing import Annotated | |
| from pydantic import ( | |
| BeforeValidator, | |
| AfterValidator, | |
| BaseModel, | |
| ValidationError, | |
| PositiveFloat, | |
| ) | |
| from functools import partial |
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| + _libgcc_mutex 0.1 conda_forge conda-forge/linux-64 Cached | |
| + _openmp_mutex 4.5 2_kmp_llvm conda-forge/linux-64 Cached | |
| + ambertools 23.3 py310h05519df_6 conda-forge/linux-64 94MB | |
| + amqp 5.2.0 pyhd8ed1ab_0 conda-forge/noarch 48kB | |
| + anyio 3.7.1 pyhd8ed1ab_0 conda-forge/noarch 97kB | |
| + argcomplete 3.1.6 pyhd8ed1ab_0 conda-forge/noarch 40kB | |
| + argon2-cffi 23.1.0 pyhd8ed1ab_0 conda-forge/noarch 19kB | |
| + argon2-cffi-bindings 21.2.0 py310h2372a71_4 conda-forge/linux-64 34kB | |
| + arpack |
mattwthompson
/ gist:06211a98b5b51e369716fbf181377e8d
Created
September 8, 2023 19:09
LAMMPS vs. OpenMM parameters
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| import glob | |
| import numpy | |
| import openmm | |
| from openff.toolkit import ForceField, Molecule | |
| sage = ForceField("openff-2.1.0.offxml") | |
| def get_lammps_charges(interchange) -> list[float]: | |
| interchange.to_lammps("tmp.lammps") |
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| ------------------------------------------------------- | |
| Amber 22 SANDER 2022 | |
| ------------------------------------------------------- | |
| | Run on 06/13/2023 at 15:09:44 | |
| | Executable path: sander | |
| | Working directory: /Users/mattthompson/software/openff-interchange | |
| | Hostname: Unknown |
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| https://easel.inventables.com/projects/L4rEQXSGeTz30COuvKfIlg |
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