Merge branch 'main' into main

CederGroupHub · Sep 13, 2023 · 63a88b1 · 63a88b1
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diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md
@@ -1,39 +1,72 @@
----
-name: "\U0001F41B Bug Report"
-about: "If something isn't working as expected \U0001F914."
-labels: bug
+name: Bug Report
+description: File a bug report
+title: "[Bug]: "
+labels: ["bug", "triage"]
+body:
+  - type: markdown
+    attributes:
+      value: |
+        Thanks for taking the time to fill out this bug report!
+  - type: input
+    id: contact
+    attributes:
+      label: Email (Optional)
+      description: How can we get in touch with you if we need more info?
+      placeholder: ex. [email protected]
+    validations:
+      required: false
+  - type: input
+    id: version
+    attributes:
+      label: Version
+      description: What version of our software are you running?
+      placeholder: v2023.1.1
+    validations:
+      required: true
+  - type: checkboxes
+    id: operating-systems
+    attributes:
+      label: Which OS(es) are you using?
+      description: You may select more than one.
+      options:
+        - label: MacOS
+        - label: Windows
+        - label: Linux
+    validations:
+      required: true
+  - type: textarea
+    id: what-happened
+    attributes:
+      label: What happened?
+      description: Provide a concise description of the bug.
+      placeholder: |
+        1. I am attempting to do this (code snippet given below).
+        2. Expected behavior: ...
+        3. Instead, got this behavior: ...
+        4. Proposed solution (if any). Even better, you can just submit a PR with your solution to contribute to the community.
 
----
-
-<!--- Provide a general summary of the issue in the Title above -->
-
-<!--- Thanks for tracking down some smelly bug!
-Please fill in the following as best you can, if you have no info
-for a particular section then just remove the title--->
-
-## Expected Behavior
-<!--- Tell us what should happen -->
-
-## Current Behavior
-<!--- Tell us what happens instead of the expected behavior -->
-
-## Possible Solution
-<!--- Not obligatory, but suggest a fix/reason for the bug, -->
-
-## Steps to Reproduce
-<!--- Provide a link to a live example, or an unambiguous set of steps to -->
-<!--- reproduce this bug. Include code to reproduce, if relevant -->
-1.
-2.
-
-## Context
-<!--- How has this issue affected you? What are you trying to accomplish? -->
-<!--- Providing context helps us come up with a solution that is most useful in the real world -->
-
-<!--- Provide a general summary of the issue in the Title above -->
-
-## Detailed Description
-<!--- Provide a detailed description of the change or addition you are proposing -->
-
-## Possible Implementation
-<!--- Not obligatory, but suggest an idea for implementing addition or change -->
+        Tip: You can attach images or files by clicking this area and then dragging files in.
+    validations:
+      required: true
+  - type: textarea
+    id: snippet
+    attributes:
+      label: Code snippet
+      description: |
+        Please provide a code snippet to reproduce the bug. This will be automatically formatted into code, so no need for backticks.
+      render: python
+  - type: textarea
+    id: logs
+    attributes:
+      label: Log output
+      description: |
+        Please provide any relevant log output, especially error messages. This will be automatically formatted, so no need for backticks.
+      render: shell
+  - type: checkboxes
+    id: terms
+    attributes:
+      label: Code of Conduct
+      description: By submitting this issue, you agree to follow our [Code of Conduct](https://github.com/materialsproject/.github/blob/main/.github/code_of_conduct.md)
+      options:
+        - label: I agree to follow this project's Code of Conduct
+          required: true
diff --git a/.github/ISSUE_TEMPLATE/code_review.md b/.github/ISSUE_TEMPLATE/code_review.md
diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md
@@ -1,21 +1,49 @@
----
-name: "\U0001F680 Feature request"
-about: Suggest an idea for this project
-labels: enhancement
-
----
-
-<!--
-Thank you for contributing ideas to smol!
-
-Please fill in as much of the template below as you're able.
--->
-
-**Is your feature request related to a problem? Please describe.**
-Please describe the problem you are trying to solve.
-
-**Describe the solution you'd like**
-Please describe the desired behavior.
-
-**Describe alternatives you've considered**
-Please describe alternative solutions or features you have considered.
+name: Feature Request
+description: Propose a new idea for this project
+title: "[Feature Request]: "
+labels: ["feature_request", "triage"]
+body:
+  - type: markdown
+    attributes:
+      value: |
+        Thanks for taking the time to submit this feature request!
+  - type: input
+    id: contact
+    attributes:
+      label: Email (Optional)
+      description: How can we get in touch with you if we need more info?
+      placeholder: ex. [email protected]
+    validations:
+      required: false
+  - type: textarea
+    id: problem
+    attributes:
+      label: Problem
+      description: Briefly describe the problem you're experiencing.
+      placeholder: E.g., I would like to be able to do X.
+    validations:
+      required: true
+  - type: textarea
+    id: solution
+    attributes:
+      label: Proposed Solution
+      description: Detail the feature or solution you'd like to see implemented.
+      placeholder: E.g., Add a module Y with these functionalities (1)..., (2)...
+    validations:
+      required: true
+  - type: textarea
+    id: alternatives
+    attributes:
+      label: Alternatives
+      description: List any alternative solutions, prior art or features you have considered, if any.
+      placeholder: E.g., Similar functionality is found in package <Y>.
+    validations:
+      required: false
+  - type: checkboxes
+    id: terms
+    attributes:
+      label: Code of Conduct
+      description: By submitting this issue, you agree to follow our [Code of Conduct](https://github.com/materialsproject/.github/blob/main/.github/code_of_conduct.md)
+      options:
+        - label: I agree to follow this project's Code of Conduct
+          required: true
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -42,7 +42,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [macos-latest]
-        cibw_python: ["cp38-*", "cp39-*", "cp310-*", "cp311-*"]
+        cibw_python: ["cp39-*", "cp310-*", "cp311-*"]
         cibw_arch: ["x86_64", "arm64"]
     env:
       CIBW_BUILD: ${{ matrix.cibw_python }}
@@ -52,17 +52,6 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-
-      # See:
-      # https://cibuildwheel.readthedocs.io/en/stable/faq/#macos-building-cpython-38-wheels-on-arm64
-      # https://github.com/pypa/cibuildwheel/issues/1414
-      - name: Install experimental MacOSX Py38
-        if: startsWith(matrix.cibw_python, 'cp38') && (matrix.cibw_arch == 'arm64')
-        run: |
-          curl -o /tmp/Python38.pkg https://www.python.org/ftp/python/3.8.10/python-3.8.10-macos11.pkg
-          sudo installer -pkg /tmp/Python38.pkg -target /
-          sh "/Applications/Python 3.8/Install Certificates.command"
-
       - name: Setup openmp for macOS
         run: |
           # Make sure to use a libomp version binary compatible with the oldest

diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
@@ -14,7 +14,7 @@ jobs:
 
     - uses: actions/setup-python@v4
       with:
-        python-version: 3.9
+        python-version: 3.11
 
     - name: Install dependencies
       run: |

diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml
@@ -17,10 +17,10 @@ jobs:
 
     steps:
       - uses: actions/checkout@v4
-      - name: Set up Python 3.9
+      - name: Set up Python
         uses: actions/setup-python@v4
         with:
-          python-version: 3.9
+          python-version: 3.11
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip

diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -18,7 +18,7 @@ jobs:
 
       - uses: actions/setup-python@v4
         with:
-          python-version: 3.9
+          python-version: 3.11
 
       - name: Install dependencies
         run: |
@@ -97,7 +97,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [macos-latest]
-        cibw_python: ["cp38-*", "cp39-*", "cp310-*", "cp311-*"]
+        cibw_python: [cp39-*", "cp310-*", "cp311-*"]
         cibw_arch: ["x86_64", "arm64"]
     env:
       CIBW_BUILD: ${{ matrix.cibw_python }}
@@ -107,17 +107,6 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-
-      # See:
-      # https://cibuildwheel.readthedocs.io/en/stable/faq/#macos-building-cpython-38-wheels-on-arm64
-      # https://github.com/pypa/cibuildwheel/issues/1414
-      - name: Install experimental MacOSX Py38
-        if: startsWith(matrix.cibw_python, 'cp38') && (matrix.cibw_arch == 'arm64')
-        run: |
-          curl -o /tmp/Python38.pkg https://www.python.org/ftp/python/3.8.10/python-3.8.10-macos11.pkg
-          sudo installer -pkg /tmp/Python38.pkg -target /
-          sh "/Applications/Python 3.8/Install Certificates.command"
-
       - name: Setup openmp for macOS
         run: |
           # Make sure to use a libomp version binary compatible with the oldest

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -20,7 +20,7 @@ jobs:
       max-parallel: 10
       matrix:
         # '3.11' fails because h5py has to be built from source since prebuilt wheels are not provided yet
-        python_version: ['3.8', '3.9', '3.10', '3.11']
+        python_version: ['3.9', '3.10', '3.11']
 
     steps:
       - uses: actions/checkout@v4
@@ -54,7 +54,7 @@ jobs:
         run: |
           pytest tests --cov=smol --cov-report=xml
 
-      - if: ${{ matrix.python_version == 3.9 && github.event_name == 'push' }}
+      - if: ${{ matrix.python_version == 3.11 && github.event_name == 'push' }}
         name: codacy-coverage-reporter
         uses: codacy/codacy-coverage-reporter-action@v1
         with:

diff --git a/.github/workflows/update-precommit.yaml b/.github/workflows/update-precommit.yaml
@@ -14,7 +14,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
-          python-version: 3.9
+          python-version: 3.11
 
       - name: Install pre-commit
         run: pip install pre-commit

diff --git a/README.md b/README.md
@@ -8,7 +8,7 @@
 [![Codacy Badge](https://app.codacy.com/project/badge/Coverage/f6180b5223f346d2ac9dcf9a4bcc62d9)](https://www.codacy.com/gh/CederGroupHub/smol/dashboard?utm_source=github.com&utm_medium=referral&utm_content=CederGroupHub/smol&utm_campaign=Badge_Coverage)
 [![pre-commit.ci status](https://results.pre-commit.ci/badge/github/CederGroupHub/smol/main.svg)](https://results.pre-commit.ci/latest/github/CederGroupHub/smol/main)
 [![pypi version](https://img.shields.io/pypi/v/smol?color=blue)](https://pypi.org/project/smol)
-[![Static Badge](https://img.shields.io/badge/python-3.8%2B-blue)](https://www.python.org/downloads/)
+[![Static Badge](https://img.shields.io/badge/python-3.9%2B-blue)](https://www.python.org/downloads/)
 [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/CederGroupHub/smol/HEAD?labpath=docs%2Fsrc%2Fnotebooks%2Findex.ipynb)
 [![status](https://joss.theoj.org/papers/e96a568ca53ee9d14548d7b8bed69b25/status.svg)](https://joss.theoj.org/papers/e96a568ca53ee9d14548d7b8bed69b25)
 

diff --git a/environment.yml b/environment.yml
@@ -3,7 +3,7 @@ channels:
   - default
   - conda-forge
 dependencies:
-  - python=3.9
+  - python=3.11
   - pymatgen
   - spglib<2.0.0
   - scipy

diff --git a/pyproject.toml b/pyproject.toml
@@ -4,11 +4,10 @@ dynamic = ["version"]
 description = "Lighthweight but caffeinated Python implementation of computational methods for statistical mechanical calculations of configurational states in crystalline material systems."
 license = {file = "LICENSE"}
 readme = "README.md"
-requires-python = ">=3.8"
+requires-python = ">=3.9"
 classifiers = [
     "Development Status :: 4 - Beta",
     "Programming Language :: Python :: 3 :: Only",
-    "Programming Language :: Python :: 3.8",
     "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",