From ad598ee913bc4504fb1ec39a4143681123514a5e Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Thu, 26 May 2022 23:54:26 +0100
Subject: [PATCH 01/28] The wheels on the bus go?

---
 .github/workflows/deploy.yaml | 110 ++++++++++++++++++++++++++++++++++
 1 file changed, 110 insertions(+)
 create mode 100644 .github/workflows/deploy.yaml

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
new file mode 100644
index 00000000000..d2806e09dcc
--- /dev/null
+++ b/.github/workflows/deploy.yaml
@@ -0,0 +1,110 @@
+name: Build and upload to PyPI
+
+on:
+  pull_request:
+    branches:
+      - develop
+  push:
+    branches:
+      - develop
+    tags:
+      - "*"
+  release:
+    types:
+      - published
+
+
+concurrency:
+  group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
+  cancel-in-progress: true
+
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+
+jobs:
+  build_wheels:
+    if: "github.repository == 'MDAnalysis/mdanalysis'"
+    name: Build wheels
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-latest]
+
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.6.0
+
+      - name: upload artifacts
+        if: |
+          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
+          (github.event_name == 'release' && github.event.action == 'published')
+        uses: actions/upload-artifact@v2
+        with:
+          path: ./wheelhouse/*.whl
+
+  build_sdist:
+    if: "github.repository == 'MDAnalysis/mdanalysis'"
+    name: build source distribution
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - name: Build sdist
+        run: pipx run build --sdist
+
+      - name: upload artifacts
+        if: |
+          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
+          (github.event_name == 'release' && github.event.action == 'published')
+        uses: actions/upload-artifact@v2
+        with:
+          path: dist/*.tar.gz
+
+  upload_testpypi:
+    if: |
+      github.repository == 'MDAnalysis/mdanalysis' &&
+      github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'
+    name: testpypi upload
+    environment: deploy
+    runs-on: ubuntu-latest
+    needs: [build_wheels, build_sdist]
+    steps:
+      - uses: actions/download-artifact@v2
+        with:
+          name: artifact
+          path: dist
+
+      - uses: pypa/gh-action-pypi-publish@v1.5
+        with:
+          user: __token__
+          password: ${{ secrets.TEST_PYPI_API_TOKEN }}
+          repository_url: https://test.pypi.org/legacy/
+ 
+  upload_pypi:
+    if: |
+      github.repository == 'MDAnalysis/mdanalysis' &&
+      github.event_name == 'release' && github.event.action == 'published'
+    name: pypi upload
+    environment: deploy
+    runs-on: ubuntu-latest
+    needs: [build_wheels, build_sdist]
+    steps:
+      - uses: actions/download-artifact@v2
+        with:
+          name: artifact
+          path: dist
+
+      - uses: pypa/gh-action-pypi-publish@v1.5
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_API_TOKEN }}

From a9aba49382b4f92e2d34da133df310a9b796c39c Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Fri, 27 May 2022 00:02:50 +0100
Subject: [PATCH 02/28] fix typo

---
 .github/workflows/deploy.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index d2806e09dcc..11ea4ae3ec6 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -73,7 +73,7 @@ jobs:
   upload_testpypi:
     if: |
       github.repository == 'MDAnalysis/mdanalysis' &&
-      github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'
+      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
     name: testpypi upload
     environment: deploy
     runs-on: ubuntu-latest

From 7dfb58d5b1526bd3c1b04892e4491b70965b789b Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Fri, 27 May 2022 00:17:42 +0100
Subject: [PATCH 03/28] Set working-directory

---
 .github/workflows/deploy.yaml | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 11ea4ae3ec6..d1d797ae460 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -28,10 +28,14 @@ jobs:
   build_wheels:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
     name: Build wheels
+    fail-fast: false
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
         os: [ubuntu-latest, windows-latest, macos-latest]
+    defaults:
+      run:
+        working-directory: ./package
 
     steps:
       - uses: actions/checkout@v3
@@ -53,6 +57,9 @@ jobs:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
     name: build source distribution
     runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: ./package
 
     steps:
       - uses: actions/checkout@v3
@@ -82,7 +89,7 @@ jobs:
       - uses: actions/download-artifact@v2
         with:
           name: artifact
-          path: dist
+          path: package/dist
 
       - uses: pypa/gh-action-pypi-publish@v1.5
         with:
@@ -102,7 +109,7 @@ jobs:
       - uses: actions/download-artifact@v2
         with:
           name: artifact
-          path: dist
+          path: package/dist
 
       - uses: pypa/gh-action-pypi-publish@v1.5
         with:

From 9b27fac94faaf45cb028290660803501c88cbd41 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Fri, 27 May 2022 00:20:34 +0100
Subject: [PATCH 04/28] Fix more typos

---
 .github/workflows/deploy.yaml | 30 +++++++++++++++++++++++++++---
 1 file changed, 27 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index d1d797ae460..0d6a427e741 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -28,9 +28,9 @@ jobs:
   build_wheels:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
     name: Build wheels
-    fail-fast: false
     runs-on: ${{ matrix.os }}
     strategy:
+      fail-fast: false
       matrix:
         os: [ubuntu-latest, windows-latest, macos-latest]
     defaults:
@@ -77,6 +77,30 @@ jobs:
         with:
           path: dist/*.tar.gz
 
+  build_sdist_tests:
+    if: "github.repository == 'MDAnalysis/mdanalysis'"
+    name: build source distribution
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: ./testsuite
+
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - name: Build sdist
+        run: pipx run build --sdist
+
+      - name: upload artifacts
+        if: |
+          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
+          (github.event_name == 'release' && github.event.action == 'published')
+        uses: actions/upload-artifact@v2
+        with:
+          path: dist/*.tar.gz
+
   upload_testpypi:
     if: |
       github.repository == 'MDAnalysis/mdanalysis' &&
@@ -89,7 +113,7 @@ jobs:
       - uses: actions/download-artifact@v2
         with:
           name: artifact
-          path: package/dist
+          path: dist
 
       - uses: pypa/gh-action-pypi-publish@v1.5
         with:
@@ -109,7 +133,7 @@ jobs:
       - uses: actions/download-artifact@v2
         with:
           name: artifact
-          path: package/dist
+          path: dist
 
       - uses: pypa/gh-action-pypi-publish@v1.5
         with:

From 53dd6043cd14586309ba3b1c0d346bebe6944c8a Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Fri, 27 May 2022 00:34:28 +0100
Subject: [PATCH 05/28] try passing the package-dir input directly

---
 .github/workflows/deploy.yaml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 0d6a427e741..ed180076ac4 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -44,6 +44,8 @@ jobs:
 
       - name: Build wheels
         uses: pypa/cibuildwheel@v2.6.0
+        with:
+          package-dir: package
 
       - name: upload artifacts
         if: |
@@ -51,7 +53,7 @@ jobs:
           (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
-          path: ./wheelhouse/*.whl
+          path: ./package/wheelhouse/*.whl
 
   build_sdist:
     if: "github.repository == 'MDAnalysis/mdanalysis'"

From cdf29fc17c7974489c92223cfefaa86d3912cbf6 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Fri, 27 May 2022 00:46:40 +0100
Subject: [PATCH 06/28] specify python and platforms

---
 .github/workflows/deploy.yaml | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index ed180076ac4..2841942cc6b 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -28,11 +28,17 @@ jobs:
   build_wheels:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
     name: Build wheels
-    runs-on: ${{ matrix.os }}
+    runs-on: ${{ matrix.buildplat[0] }}
     strategy:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, windows-latest, macos-latest]
+        buildplat:
+          - [ubuntu-latest, manylinux_x86_64]
+          - [macos-10.15, macosx_*]
+          - [windows-2019, win_amd64]
+          - [windows-2019, win32]
+        python: ["cp38", "cp39", "cp310"]
     defaults:
       run:
         working-directory: ./package
@@ -46,6 +52,8 @@ jobs:
         uses: pypa/cibuildwheel@v2.6.0
         with:
           package-dir: package
+        env:
+          CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}
 
       - name: upload artifacts
         if: |

From dcc48d9773f8a65e2a85c5b9248d51ce8e4e961a Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Fri, 27 May 2022 00:56:37 +0100
Subject: [PATCH 07/28] Don't need os in the matrix

---
 .github/workflows/deploy.yaml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 2841942cc6b..552a0a50a0d 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -32,7 +32,6 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, windows-latest, macos-latest]
         buildplat:
           - [ubuntu-latest, manylinux_x86_64]
           - [macos-10.15, macosx_*]

From 14eb0968f03d2d2fb0c6ab6520e1479e95fcd8ee Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 14:01:15 +0100
Subject: [PATCH 08/28] Add testpypi testing and make 310 matrix full

---
 .github/workflows/deploy.yaml | 63 ++++++++++++++++++++++++++++++-----
 .github/workflows/gh-ci.yaml  |  8 +----
 2 files changed, 55 insertions(+), 16 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 552a0a50a0d..e775b004f1f 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -6,9 +6,9 @@ on:
       - develop
   push:
     branches:
-      - develop
+      - "package-*"
     tags:
-      - "*"
+      - "package-*"
   release:
     types:
       - published
@@ -33,15 +33,13 @@ jobs:
       fail-fast: false
       matrix:
         buildplat:
-          - [ubuntu-latest, manylinux_x86_64]
+          - [ubuntu-18.04, manylinux_x86_64]
           - [macos-10.15, macosx_*]
           - [windows-2019, win_amd64]
-          - [windows-2019, win32]
         python: ["cp38", "cp39", "cp310"]
     defaults:
       run:
         working-directory: ./package
-
     steps:
       - uses: actions/checkout@v3
         with:
@@ -69,7 +67,6 @@ jobs:
     defaults:
       run:
         working-directory: ./package
-
     steps:
       - uses: actions/checkout@v3
         with:
@@ -84,7 +81,7 @@ jobs:
           (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
-          path: dist/*.tar.gz
+          path: package/dist/*.tar.gz
 
   build_sdist_tests:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
@@ -93,7 +90,6 @@ jobs:
     defaults:
       run:
         working-directory: ./testsuite
-
     steps:
       - uses: actions/checkout@v3
         with:
@@ -108,7 +104,7 @@ jobs:
           (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
-          path: dist/*.tar.gz
+          path: testsuite/dist/*.tar.gz
 
   upload_testpypi:
     if: |
@@ -148,3 +144,52 @@ jobs:
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN }}
+
+  check_testpypi:
+    # if: |
+    #  github.repository == 'MDAnalysis/mdanalysis' &&
+    #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    name: testpypi check
+    runs-on: ${{ matrix.os }}
+    # needs: upload_testpypi
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest, windows-latest]
+        python-version: ["3.8", "3.9", "3.10"]
+        type: ["FULL", "MIN"]
+    env:
+      MPLBACKEND: agg
+
+    steps:
+      - name: setup_miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+          auto-update-conda: true
+          channel-priority: flexible
+          channels: conda-forge, bioconda
+          add-pip-as-python-dependency: true
+          mamba-version: "*"
+          architecture: x64
+
+      - name: install_full_deps
+        uses: ./.github/actions/setup-deps
+        if: "matrix.type == 'FULL'"
+        with:
+          mamba: true
+          full-deps: true
+
+      - name: install_min_deps
+        if: "matrix.type == 'MIN'"
+        run: |
+          pip install pytest pytest-xdist
+
+      - name: pip_install_mda
+        run: |
+          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis
+          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests
+
+      - name: run_tests
+        run: |
+          pytest -n2 --pyargs MDAnalysisTests
diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml
index c58d06d0929..f13de379cad 100644
--- a/.github/workflows/gh-ci.yaml
+++ b/.github/workflows/gh-ci.yaml
@@ -28,17 +28,11 @@ jobs:
         fail-fast: false
         matrix:
           os: [ubuntu-latest, ]
-          python-version: [3.8, 3.9]
+          python-version: [3.8, 3.9, 3.10]
           full-deps: [true, ]
           install_hole: [true, ]
           codecov: [true, ]
           include:
-            - name: linux_mindeps_py3_10
-              os: ubuntu-latest
-              python-version: "3.10"
-              full-deps: false
-              install_hole: true
-              codecov: true
             - name: macOS_bigsur_py39
               os: macOS-11
               python-version: 3.9

From f4927300a9913e3fde18bc058f85dc61592e46de Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 14:04:55 +0100
Subject: [PATCH 09/28] Need checkout to use custom actions

---
 .github/workflows/deploy.yaml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index e775b004f1f..b4c86050102 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -62,7 +62,7 @@ jobs:
 
   build_sdist:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
-    name: build source distribution
+    name: build package source distribution
     runs-on: ubuntu-latest
     defaults:
       run:
@@ -85,7 +85,7 @@ jobs:
 
   build_sdist_tests:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
-    name: build source distribution
+    name: build test source distribution
     runs-on: ubuntu-latest
     defaults:
       run:
@@ -162,6 +162,8 @@ jobs:
       MPLBACKEND: agg
 
     steps:
+      - uses: actions/checkout@v3
+
       - name: setup_miniconda
         uses: conda-incubator/setup-miniconda@v2
         with:

From 623a3bc093f78cc93f966dbf4e2fa0eca653a5d7 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 14:25:25 +0100
Subject: [PATCH 10/28] fix py310 for various OS version

---
 .github/workflows/deploy.yaml | 9 +++++++++
 .github/workflows/gh-ci.yaml  | 2 +-
 2 files changed, 10 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index b4c86050102..b2ba768d574 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -158,6 +158,15 @@ jobs:
         os: [ubuntu-latest, macos-latest, windows-latest]
         python-version: ["3.8", "3.9", "3.10"]
         type: ["FULL", "MIN"]
+        exclude:
+          # Multiple deps don't like windows
+          - os: windows-latest
+            python-version: ['3.8', '3.9', '3.10']
+            type: "FULL"
+          # OpenMM isn't available for this yet
+          - os: macos-latest
+            python-version: "3.10"
+            type: "FULL"
     env:
       MPLBACKEND: agg
 
diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml
index f13de379cad..fa1564f91b0 100644
--- a/.github/workflows/gh-ci.yaml
+++ b/.github/workflows/gh-ci.yaml
@@ -28,7 +28,7 @@ jobs:
         fail-fast: false
         matrix:
           os: [ubuntu-latest, ]
-          python-version: [3.8, 3.9, 3.10]
+          python-version: [3.8, 3.9, "3.10"]
           full-deps: [true, ]
           install_hole: [true, ]
           codecov: [true, ]

From 2042e75735cf2475b0b151e539df20a61d274a74 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 14:37:42 +0100
Subject: [PATCH 11/28] fix exclude matrix

---
 .github/workflows/deploy.yaml | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index b2ba768d574..86120b0f283 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -161,7 +161,13 @@ jobs:
         exclude:
           # Multiple deps don't like windows
           - os: windows-latest
-            python-version: ['3.8', '3.9', '3.10']
+            python-version: "3.8"
+            type: "FULL"
+          - os: windows-latest
+            python-version: "3.9"
+            type: "FULL"
+          - os: windows-latest
+            python-version: "3.10"
             type: "FULL"
           # OpenMM isn't available for this yet
           - os: macos-latest

From ecac5a9886d7018020dfc02f14f0f7154d42a83c Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 15:32:35 +0100
Subject: [PATCH 12/28] test purely on version

---
 .github/workflows/deploy.yaml | 40 +++++++++++++++++++++++++++++------
 1 file changed, 33 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 86120b0f283..d0038e95586 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -120,11 +120,23 @@ jobs:
           name: artifact
           path: dist
 
-      - uses: pypa/gh-action-pypi-publish@v1.5
+      - name: move_test_dist
+        run: |
+          mkdir -p dist-test/dist
+          mv dist/MDAnalysisTests-* dist-test/dist
+
+      - name: upload_source
+        uses: pypa/gh-action-pypi-publish@v1.5
+        with:
+          user: __token__
+          password: ${{ secrets.TESTPYPI_API_TOKEN_SRC }}
+
+      - name: upload_tests
+        uses: pypa/gh-action-pypi-publish@v1.5
         with:
           user: __token__
-          password: ${{ secrets.TEST_PYPI_API_TOKEN }}
-          repository_url: https://test.pypi.org/legacy/
+          password: ${{ secrets.TESTPYPI_API_TOKEN_TEST }}
+          packages_dir: dist-test/
  
   upload_pypi:
     if: |
@@ -140,10 +152,23 @@ jobs:
           name: artifact
           path: dist
 
-      - uses: pypa/gh-action-pypi-publish@v1.5
+      - name: move_test_dist
+        run: |
+          mkdir -p dist-test/dist
+          mv dist/MDAnalysisTests-* dist-test/dist
+
+      - name: upload_source
+        uses: pypa/gh-action-pypi-publish@v1.5
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_API_TOKEN_SRC }}
+
+      - name: upload_tests
+        uses: pypa/gh-action-pypi-publish@v1.5
         with:
           user: __token__
-          password: ${{ secrets.PYPI_API_TOKEN }}
+          password: ${{ secrets.PYPI_API_TOKEN_TEST }}
+          packages_dir: dist-test/
 
   check_testpypi:
     # if: |
@@ -204,8 +229,9 @@ jobs:
 
       - name: pip_install_mda
         run: |
-          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis
-          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests
+          ver=$(grep "__version__ =" package/MDAnalysis/version.py | awk '{print $3}')
+          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis==$ver
+          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests==$ver
 
       - name: run_tests
         run: |

From 07dc4b1b79c2b69519d4183e62a7394554c41145 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 15:45:25 +0100
Subject: [PATCH 13/28] Add guards, allow artifact loading for checking

---
 .github/workflows/deploy.yaml | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index d0038e95586..ff10e713a94 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -53,9 +53,9 @@ jobs:
           CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}
 
       - name: upload artifacts
-        if: |
-          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
-          (github.event_name == 'release' && github.event.action == 'published')
+        #if: |
+        #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
+        #  (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
           path: ./package/wheelhouse/*.whl
@@ -76,9 +76,9 @@ jobs:
         run: pipx run build --sdist
 
       - name: upload artifacts
-        if: |
-          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
-          (github.event_name == 'release' && github.event.action == 'published')
+        #if: |
+        #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
+        #  (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
           path: package/dist/*.tar.gz
@@ -99,9 +99,9 @@ jobs:
         run: pipx run build --sdist
 
       - name: upload artifacts
-        if: |
-          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
-          (github.event_name == 'release' && github.event.action == 'published')
+        #if: |
+        #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
+        #  (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
           path: testsuite/dist/*.tar.gz
@@ -171,12 +171,12 @@ jobs:
           packages_dir: dist-test/
 
   check_testpypi:
-    # if: |
-    #  github.repository == 'MDAnalysis/mdanalysis' &&
-    #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    if: |
+      github.repository == 'MDAnalysis/mdanalysis' &&
+      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
     name: testpypi check
     runs-on: ${{ matrix.os }}
-    # needs: upload_testpypi
+    needs: upload_testpypi
     strategy:
       fail-fast: false
       matrix:

From 4662f1746933033068caeb0534b7bfc428c8b635 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 15:55:13 +0100
Subject: [PATCH 14/28] add retention limit, fix workflow hiearchy

---
 .github/workflows/deploy.yaml | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index ff10e713a94..9a2b3174059 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -58,7 +58,8 @@ jobs:
         #  (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
-          path: ./package/wheelhouse/*.whl
+          path: wheelhouse/*.whl
+          retention-days: 7
 
   build_sdist:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
@@ -82,6 +83,7 @@ jobs:
         uses: actions/upload-artifact@v2
         with:
           path: package/dist/*.tar.gz
+          retention-days: 7
 
   build_sdist_tests:
     if: "github.repository == 'MDAnalysis/mdanalysis'"
@@ -105,6 +107,7 @@ jobs:
         uses: actions/upload-artifact@v2
         with:
           path: testsuite/dist/*.tar.gz
+          retention-days: 7
 
   upload_testpypi:
     if: |
@@ -113,7 +116,7 @@ jobs:
     name: testpypi upload
     environment: deploy
     runs-on: ubuntu-latest
-    needs: [build_wheels, build_sdist]
+    needs: [build_wheels, build_sdist, build_sdist_tests]
     steps:
       - uses: actions/download-artifact@v2
         with:
@@ -145,7 +148,7 @@ jobs:
     name: pypi upload
     environment: deploy
     runs-on: ubuntu-latest
-    needs: [build_wheels, build_sdist]
+    needs: [build_wheels, build_sdist, build_sdist_tests]
     steps:
       - uses: actions/download-artifact@v2
         with:

From db0cee1f966c491e76dd6d2fe260b858654834a1 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 16:30:55 +0100
Subject: [PATCH 15/28] full testpypi deployment run

---
 .github/workflows/deploy.yaml | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 9a2b3174059..2fcd181fc2f 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -110,9 +110,9 @@ jobs:
           retention-days: 7
 
   upload_testpypi:
-    if: |
-      github.repository == 'MDAnalysis/mdanalysis' &&
-      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    #if: |
+    #  github.repository == 'MDAnalysis/mdanalysis' &&
+    #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
     name: testpypi upload
     environment: deploy
     runs-on: ubuntu-latest
@@ -174,9 +174,9 @@ jobs:
           packages_dir: dist-test/
 
   check_testpypi:
-    if: |
-      github.repository == 'MDAnalysis/mdanalysis' &&
-      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    #if: |
+    #  github.repository == 'MDAnalysis/mdanalysis' &&
+    #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
     name: testpypi check
     runs-on: ${{ matrix.os }}
     needs: upload_testpypi

From 2978f0de7bbc99ba1e440131dd6587313564c8bd Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 16:45:47 +0100
Subject: [PATCH 16/28] try to fix pypi upload action

---
 .github/workflows/deploy.yaml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 2fcd181fc2f..923bd0a98e8 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -129,13 +129,13 @@ jobs:
           mv dist/MDAnalysisTests-* dist-test/dist
 
       - name: upload_source
-        uses: pypa/gh-action-pypi-publish@v1.5
+        uses: pypa/gh-action-pypi-publish@release/v1.5.0
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_SRC }}
 
       - name: upload_tests
-        uses: pypa/gh-action-pypi-publish@v1.5
+        uses: pypa/gh-action-pypi-publish@release/v1.5.0
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_TEST }}
@@ -161,13 +161,13 @@ jobs:
           mv dist/MDAnalysisTests-* dist-test/dist
 
       - name: upload_source
-        uses: pypa/gh-action-pypi-publish@v1.5
+        uses: pypa/gh-action-pypi-publish@release/v1.5.0
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN_SRC }}
 
       - name: upload_tests
-        uses: pypa/gh-action-pypi-publish@v1.5
+        uses: pypa/gh-action-pypi-publish@release/v1.5.0
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN_TEST }}

From 8d4c317e33931c31ea32f46caa61a966c75f84b4 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 16:57:20 +0100
Subject: [PATCH 17/28] try to fix versioning on action again

---
 .github/workflows/deploy.yaml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 923bd0a98e8..e62ec093417 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -129,13 +129,13 @@ jobs:
           mv dist/MDAnalysisTests-* dist-test/dist
 
       - name: upload_source
-        uses: pypa/gh-action-pypi-publish@release/v1.5.0
+        uses: pypa/gh-action-pypi-publish@v1.5.0
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_SRC }}
 
       - name: upload_tests
-        uses: pypa/gh-action-pypi-publish@release/v1.5.0
+        uses: pypa/gh-action-pypi-publish@v1.5.0
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_TEST }}
@@ -161,13 +161,13 @@ jobs:
           mv dist/MDAnalysisTests-* dist-test/dist
 
       - name: upload_source
-        uses: pypa/gh-action-pypi-publish@release/v1.5.0
+        uses: pypa/gh-action-pypi-publish@v1.5.0
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN_SRC }}
 
       - name: upload_tests
-        uses: pypa/gh-action-pypi-publish@release/v1.5.0
+        uses: pypa/gh-action-pypi-publish@v1.5.0
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN_TEST }}

From abbf67cfdde58247a329b117ac02b0359c8ab9bc Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 17:09:26 +0100
Subject: [PATCH 18/28] corectly point to testpypi for upload

---
 .github/workflows/deploy.yaml | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index e62ec093417..ed5eb1e4fb7 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -133,6 +133,8 @@ jobs:
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_SRC }}
+          skip_existing: true
+          repository_url: https://test.pypi.org/legacy/
 
       - name: upload_tests
         uses: pypa/gh-action-pypi-publish@v1.5.0
@@ -140,6 +142,8 @@ jobs:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_TEST }}
           packages_dir: dist-test/
+          skip_existing: true
+          repository_url: https://test.pypi.org/legacy/
  
   upload_pypi:
     if: |

From 5c6596a15dcfb540b0bfb092e3308c6796fbdd08 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 17:20:41 +0100
Subject: [PATCH 19/28] try to fix testsuite upload

---
 .github/workflows/deploy.yaml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index ed5eb1e4fb7..824170e1246 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -125,8 +125,8 @@ jobs:
 
       - name: move_test_dist
         run: |
-          mkdir -p dist-test/dist
-          mv dist/MDAnalysisTests-* dist-test/dist
+          mkdir -p testsuite/dist
+          mv dist/MDAnalysisTests-* testsuite/dist
 
       - name: upload_source
         uses: pypa/gh-action-pypi-publish@v1.5.0
@@ -141,7 +141,7 @@ jobs:
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_TEST }}
-          packages_dir: dist-test/
+          packages_dir: testsuite/
           skip_existing: true
           repository_url: https://test.pypi.org/legacy/
  

From cda7a185e51b7d6eb037f672b648ad60aee49050 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 17:30:43 +0100
Subject: [PATCH 20/28] try pointing to the right testsuite package dist

---
 .github/workflows/deploy.yaml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 824170e1246..df998fc7343 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -141,7 +141,7 @@ jobs:
         with:
           user: __token__
           password: ${{ secrets.TESTPYPI_API_TOKEN_TEST }}
-          packages_dir: testsuite/
+          packages_dir: testsuite/dist
           skip_existing: true
           repository_url: https://test.pypi.org/legacy/
  
@@ -161,8 +161,8 @@ jobs:
 
       - name: move_test_dist
         run: |
-          mkdir -p dist-test/dist
-          mv dist/MDAnalysisTests-* dist-test/dist
+          mkdir -p testsuite/dist
+          mv dist/MDAnalysisTests-* testsuite/dist
 
       - name: upload_source
         uses: pypa/gh-action-pypi-publish@v1.5.0
@@ -175,7 +175,7 @@ jobs:
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN_TEST }}
-          packages_dir: dist-test/
+          packages_dir: testsuite/dist
 
   check_testpypi:
     #if: |

From ff2d0b4d45ba9dbf3f7a7ca9711207f6db192587 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 17:42:24 +0100
Subject: [PATCH 21/28] nomralise version on testpypicheck

---
 .github/workflows/deploy.yaml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index df998fc7343..7ff37de31df 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -236,7 +236,9 @@ jobs:
 
       - name: pip_install_mda
         run: |
-          ver=$(grep "__version__ =" package/MDAnalysis/version.py | awk '{print $3}')
+          grep "__version__ =" package/MDAnalysis/version.py | awk '{print $3}' > version.dat
+          sed -i "s/-dev0/.dev0/g" version.dat
+          ver=$(cat version.dat)
           pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis==$ver
           pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests==$ver
 

From 6272545cf7941de8407bd746ddeea82fbeac12c7 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 18:12:23 +0100
Subject: [PATCH 22/28] Normalise version numbers for testing

---
 .github/workflows/deploy.yaml |  5 ++---
 maintainer/norm_version.py    | 32 ++++++++++++++++++++++++++++++++
 2 files changed, 34 insertions(+), 3 deletions(-)
 create mode 100644 maintainer/norm_version.py

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 7ff37de31df..4cba2cdd002 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -236,9 +236,8 @@ jobs:
 
       - name: pip_install_mda
         run: |
-          grep "__version__ =" package/MDAnalysis/version.py | awk '{print $3}' > version.dat
-          sed -i "s/-dev0/.dev0/g" version.dat
-          ver=$(cat version.dat)
+          grep "__version__ =" package/MDAnalysis/version.py | awk '{print $3}' | tr -d \" > version.dat
+          ver=$(python maintainer/norm_version.py --file version.dat)
           pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis==$ver
           pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests==$ver
 
diff --git a/maintainer/norm_version.py b/maintainer/norm_version.py
new file mode 100644
index 00000000000..6bc8748ea04
--- /dev/null
+++ b/maintainer/norm_version.py
@@ -0,0 +1,32 @@
+from packaging.version import Version
+
+
+def norm_version(version_str: str):
+    """
+    Normalize an input version string in the same way that setuptools' dist
+    does.
+
+    Parameters
+    ----------
+    version_str : str
+      A version string to normalize.
+
+    Returns
+    -------
+    str
+      Normalised version string
+    """
+    return str(Version(version_str))
+
+
+if __name__ == "__main__":
+    import argparse
+
+    parser = argparse.ArgumentParser()
+    parser.add_argument('--file', type=str, help="file with version to parse")
+    args = parser.parse_args()
+
+    with open(args.file) as filed:
+        ver = filed.readlines()[0].strip("\n")
+
+    print(norm_version(version_str=ver))

From c5d9d55058498759175ac5d562393b0564b3b635 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 18:52:41 +0100
Subject: [PATCH 23/28] Add guards back, make workflow trigger on pr

---
 .github/workflows/deploy.yaml | 32 ++++++++++++++++----------------
 1 file changed, 16 insertions(+), 16 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 4cba2cdd002..705fc48101a 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -3,7 +3,7 @@ name: Build and upload to PyPI
 on:
   pull_request:
     branches:
-      - develop
+      - "package-*"
   push:
     branches:
       - "package-*"
@@ -53,9 +53,9 @@ jobs:
           CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}
 
       - name: upload artifacts
-        #if: |
-        #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
-        #  (github.event_name == 'release' && github.event.action == 'published')
+        if: |
+          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) ||
+          (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
           path: wheelhouse/*.whl
@@ -77,9 +77,9 @@ jobs:
         run: pipx run build --sdist
 
       - name: upload artifacts
-        #if: |
-        #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
-        #  (github.event_name == 'release' && github.event.action == 'published')
+        if: |
+          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) ||
+          (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
           path: package/dist/*.tar.gz
@@ -101,18 +101,18 @@ jobs:
         run: pipx run build --sdist
 
       - name: upload artifacts
-        #if: |
-        #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
-        #  (github.event_name == 'release' && github.event.action == 'published')
+        if: |
+          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) ||
+          (github.event_name == 'release' && github.event.action == 'published')
         uses: actions/upload-artifact@v2
         with:
           path: testsuite/dist/*.tar.gz
           retention-days: 7
 
   upload_testpypi:
-    #if: |
-    #  github.repository == 'MDAnalysis/mdanalysis' &&
-    #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    if: |
+      github.repository == 'MDAnalysis/mdanalysis' &&
+      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package'))
     name: testpypi upload
     environment: deploy
     runs-on: ubuntu-latest
@@ -178,9 +178,9 @@ jobs:
           packages_dir: testsuite/dist
 
   check_testpypi:
-    #if: |
-    #  github.repository == 'MDAnalysis/mdanalysis' &&
-    #  (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    if: |
+      github.repository == 'MDAnalysis/mdanalysis' &&
+      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package'))
     name: testpypi check
     runs-on: ${{ matrix.os }}
     needs: upload_testpypi

From d800e945760317fe381895b749112f1052122bfa Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 18:55:36 +0100
Subject: [PATCH 24/28] Update changelog

---
 package/CHANGELOG | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/package/CHANGELOG b/package/CHANGELOG
index 6891a6d57ba..f3c1bd02e63 100644
--- a/package/CHANGELOG
+++ b/package/CHANGELOG
@@ -58,6 +58,8 @@ Fixes
   * Fixed BAT method Cartesian modifies input data. (Issue #3501)
 
 Enhancements
+  * Wheels and dist now get automatically built and deployed on release
+    triggers (Issue #1300, PR #3680)
   * Added `frames` argument to AnalysisBase.run to allow analysis to run on 
     arbitrary list of frames (Issue #1985)  
   * LinearDensity now works with updating AtomGroups (Issue #2508, PR #3617)

From 5e9e5cfce1739cd1d16e07aebdace462301b0b87 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 19:04:02 +0100
Subject: [PATCH 25/28] simplify version getter

---
 .github/workflows/deploy.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 705fc48101a..db7055b2637 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -236,7 +236,7 @@ jobs:
 
       - name: pip_install_mda
         run: |
-          grep "__version__ =" package/MDAnalysis/version.py | awk '{print $3}' | tr -d \" > version.dat
+          awk '/__version__ =/ {print $3; quit}' package/MDAnalysis/version.py | tr -d \" > version.dat
           ver=$(python maintainer/norm_version.py --file version.dat)
           pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis==$ver
           pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests==$ver

From 92306a5ab7dcb121ba474d8b180b970e053a3873 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 20:05:49 +0100
Subject: [PATCH 26/28] clarify upload to pypi action names

---
 .github/workflows/deploy.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index db7055b2637..2b2f14e8b82 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -128,7 +128,7 @@ jobs:
           mkdir -p testsuite/dist
           mv dist/MDAnalysisTests-* testsuite/dist
 
-      - name: upload_source
+      - name: upload_source_and_wheels
         uses: pypa/gh-action-pypi-publish@v1.5.0
         with:
           user: __token__
@@ -164,7 +164,7 @@ jobs:
           mkdir -p testsuite/dist
           mv dist/MDAnalysisTests-* testsuite/dist
 
-      - name: upload_source
+      - name: upload_source_and_wheels
         uses: pypa/gh-action-pypi-publish@v1.5.0
         with:
           user: __token__

From 731a9ed1e1ad0161f04219432ad0626064090057 Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 21:40:45 +0100
Subject: [PATCH 27/28] bump up verbosity

---
 .github/workflows/deploy.yaml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 2b2f14e8b82..97a8ad9ac29 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -3,6 +3,7 @@ name: Build and upload to PyPI
 on:
   pull_request:
     branches:
+      - develop
       - "package-*"
   push:
     branches:
@@ -51,6 +52,7 @@ jobs:
           package-dir: package
         env:
           CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}
+          CIBW_BUILD_VERBOSITY: 1
 
       - name: upload artifacts
         if: |

From c03ac8d48c7887f9866af62e358dd54402676f4e Mon Sep 17 00:00:00 2001
From: IAlibay <ialibay@mdanalysis.org>
Date: Sun, 29 May 2022 21:51:34 +0100
Subject: [PATCH 28/28] disable action on develop, keep verbosity at 1

---
 .github/workflows/deploy.yaml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml
index 97a8ad9ac29..adaee18d27e 100644
--- a/.github/workflows/deploy.yaml
+++ b/.github/workflows/deploy.yaml
@@ -3,7 +3,6 @@ name: Build and upload to PyPI
 on:
   pull_request:
     branches:
-      - develop
       - "package-*"
   push:
     branches: