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add python 3.11 support 🐍 #302

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Feb 1, 2023
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2 changes: 1 addition & 1 deletion .github/workflows/lint-and-test.yml
Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,7 @@ jobs:
fail-fast: false
matrix:
os: ["ubuntu-latest", "macos-latest", "windows-latest"]
python-version: ["3.10"]
python-version: ["3.10", "3.11"]

steps:

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5 changes: 2 additions & 3 deletions docs/change_log.md
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ Newest available: v0.11.1

We highly recommended that you install simmate into a clean conda environment, rather than updating simmate within your existing one:
``` shell
conda create -n my_env -c conda-forge python=3.10 simmate
conda create -n my_env -c conda-forge python=3.11 simmate
```

Make sure you check that the expected version is now installed:
Expand Down Expand Up @@ -66,7 +66,6 @@ There is one key exception to the rules above -- and that is with `MAJOR`=0 rele
**Enhancements**
**Refactors**
**Fixes**

- no new changes have been merged into the `main` branch yet
-->

Expand All @@ -76,6 +75,7 @@ There is one key exception to the rules above -- and that is with `MAJOR`=0 rele
- add CLEASE app for cluster expanison calculations (these workflows are highly experimental at the moment - so use with caution)
- update "bad-elf" workflow to accept an empty-atom template structure or a list
of empty sites
- add python 3.11 support

**Refactors**

Expand All @@ -90,7 +90,6 @@ of empty sites
- fix site ordering in NEB supercell structures
- improve installation speed and guide users to conda alternatives


!!! warning
The refactoring of simmate "apps" led to many breaking changes in the python API.
We strongly recommend clearing your `~/simmate/` directory, especially the
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2 changes: 1 addition & 1 deletion docs/getting_started/installation/create_your_env.md
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ For now, let's create a new environment that uses the [conda-forge](https://cond
Now let's run this command below. Note you can switch out the name `my_env` for whatever you want here, just make sure you use underscores instead of spaces (`my_env` will work while `my env` will give an error).

``` shell
conda create -c conda-forge -n my_env python=3.10
conda create -c conda-forge -n my_env python=3.11
```

Say yes when the installation asks for confirmation.
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2 changes: 1 addition & 1 deletion docs/getting_started/installation/quick_start.md
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ In this tutorial, you will learn how to install Simmate with Anaconda and start
1. Install [anaconda](https://www.anaconda.com/products/distribution)
2. Create a conda environment, install Simmate in it, and activate it. *(note: Spyder is our recommended IDE but optional)*
``` shell
conda create -n my_env -c conda-forge python=3.10 simmate
conda create -n my_env -c conda-forge python=3.11 simmate
conda install -n my_env -c conda-forge spyder # optional but recommended
conda activate my_env
```
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2 changes: 1 addition & 1 deletion docs/getting_started/run_a_workflow/submit_to_a_cluster.md
Original file line number Diff line number Diff line change
Expand Up @@ -124,7 +124,7 @@ With Anaconda set up, you can create your environment and install Simmate just l
``` shell
# Create your conda env with...

conda create -n my_env -c conda-forge python=3.10 simmate
conda create -n my_env -c conda-forge python=3.11 simmate
conda activate my_env


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2 changes: 1 addition & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@ classifiers=[
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Operating System :: OS Independent",
]

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