Kvec talks to isodistort

.github/old-workflows/win-selfinstall-test.yml

@@ -0,0 +1,73 @@
+name: install self-installer on Windows
+
+on:
+  workflow_dispatch:    # Allows running this workflow manually
+  # Runs on pushes targeting the default branch
+#  push:
+#    branches-ignore:
+#      - master
+  #   branches: ['main']
+#  pull_request:
+#    branches: ['main']
+
+
+jobs:
+  test-GSAS-II:
+    #strategy:
+    #  fail-fast: false
+    runs-on: 'windows-latest'
+    steps:
+      - uses: suisei-cn/actions-download-file@818d6b7dc8fe73f2f924b6241f2b1134ca1377d9 # 1.6.0
+        id: downloadfile
+        name: Download the file
+        with:
+          url: "https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/gsas2new-5804-Windows-x86_64.exe"
+          #target: download/
+      #- name: find it
+      #  shell: bash
+      #  run: |
+      #    ls -R
+
+      - name: GSAS-II install
+        shell: pwsh
+        run: Start-Process -FilePath .\gsas2new-5804-Windows-x86_64.exe -ArgumentList "/S /AddToPath=1 " -NoNewWindow -Wait
+
+      #- name: find install
+      #  if: always()
+      #  shell: bash
+      #  run: |
+      #    ls -R
+
+      #- name: GSAS-II find GSAS-II
+      #  if: always()
+      #  shell: bash
+      #  run: |
+      #    cd c:/ProgramData/gsas2new/GSAS-II
+      #    ls
+
+      - name: try all tests
+        if: always()
+        shell: cmd
+        run: |
+          call c:\ProgramData\gsas2new\Scripts\activate
+          python -VV
+          call conda install -y --quiet pytest
+          call cd c:\ProgramData\gsas2new\GSAS-II
+          dir
+          python -m pytest c:/ProgramData/gsas2new/GSAS-II
+
+      #     #python -v -c "import sys; print(sys.path)"
+      #     python -c "import pyspg"
+
+      # - name: try ldd
+      #   if: always()
+      #   shell: bash -el {0}
+      #   run: |
+      #     #conda create -n ntldd python=3.12 numpy=2.2 m2w64-ntldd-git
+      #     conda create -n ntldd python=3.11 numpy=1.26 m2w64-ntldd-git
+      #     conda activate ntldd
+      #     cd GSAS-II/GSASII-bin/win_64_p3.11_n1.26
+      #     #cd GSAS-II/GSASII-bin/win_64_p3.12_n2.2
+      #     ls
+      #     ntldd *.pyd
+      #     python -c "import pyspg"

.github/old-workflows/win_test.yml

@@ -0,0 +1,97 @@
+name: debug self-tests on Windows w/3.11
+
+on:
+  workflow_dispatch:    # Allows running this workflow manually
+  # Runs on pushes targeting the default branch
+#  push:
+#    branches-ignore:
+#      - master
+  #   branches: ['main']
+#  pull_request:
+#    branches: ['main']
+
+
+jobs:
+  test-GSAS-II:
+    strategy:
+      fail-fast: false
+      matrix:
+#        python-version: ["3.11", "3.12", "3.13"]
+        python-version: ["3.11"]
+#        python-version: ["3.12"]
+    runs-on: 'windows-latest'
+    steps:
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          auto-update-conda: true
+          python-version: ${{ matrix.python-version }}
+      - name: Conda install
+        shell: bash -el {0}
+        run: |
+          # tailor the numpy version to match the GSAS-II binaries 
+          if [ "${{ matrix.python-version }}" == "3.13" ]; then
+            npver="2.2 python-gil"
+          elif [ "${{ matrix.python-version }}" == "3.12" ]; then
+            npver=2.2
+          elif [ "${{ matrix.python-version }}" == "3.11" ]; then
+            npver=1.26
+          fi
+          #conda list
+          #conda info
+          conda install python=${{ matrix.python-version }} numpy=${npver} scipy requests pytest git gitpython pycifrw -c conda-forge --override-channels --quiet
+          #conda install --quiet numpy=${npver} requests pytest briantoby::gsas2pkg -c conda-forge
+          conda info
+          conda list
+      - name: GSAS-II install
+        shell: bash -el {0}
+        run: |
+          #mkdir G2
+          #cd G2
+          curl -L -O https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/raw/main/install/gitstrap.py
+          python gitstrap.py --nocheck --noshortcut --branch=main
+
+      - name: find files
+        shell: bash -el {0}
+        run: |
+          ls -l GSAS-II/GSASII-bin/win_64_p3.11_n1.26
+          #ls -l GSAS-II/GSASII-bin/win_64_p3.12_n2.2
+          ls -l GSAS-II/tests
+
+      - name: GSAS-II single test
+        if: always()
+        shell: bash -el {0}
+        run: |
+          cd GSAS-II
+          python tests/test_elm.py
+          python tests/test_spg.py
+
+      # - name: GSAS-II all tests
+      #   if: always()
+      #   shell: bash -el {0}
+      #   run: |
+      #     cd GSAS-II
+      #     ls
+      #     python -m pytest
+
+      - name: try pyspg
+        if: always()
+        shell: bash -el {0}
+        run: |
+          cd GSAS-II/GSASII-bin/win_64_p3.11_n1.26
+          #cd GSAS-II/GSASII-bin/win_64_p3.12_n2.2
+          python -VV
+          python -c "import sys; print(sys.path)"
+          python -c "import pyspg"
+
+      - name: try ldd
+        if: always()
+        shell: bash -el {0}
+        run: |
+          #conda create -n ntldd python=3.12 numpy=2.2 m2w64-ntldd-git
+          conda create -n ntldd python=3.11 numpy=1.26 m2w64-ntldd-git
+          conda activate ntldd
+          cd GSAS-II/GSASII-bin/win_64_p3.11_n1.26
+          #cd GSAS-II/GSASII-bin/win_64_p3.12_n2.2
+          ls
+          ntldd *.pyd
+          python -c "import sys; sys.path.insert(0,'.'); import pyspg"

.github/workflows/TriggerRemote.yml

@@ -1,14 +1,24 @@
 # when run, this starts GitHub Actions workflow in another repo (GSAS-II-buildtools)
 
-# 1) note that the GitHub Actions to be run must be on: repository_dispatch:
-# 2) in the organizaion owning the remote repo, one must create a Personal Access Token
-#    (Org level) (Settings/Developer Settings/Personal Access Settings->Tokens
-#    got this to work w/classic having this access allowed: 
-#     repo:status, repo_deployment, public_repo, repo:invite, security_events, manage_runners:org
-#    better w/new style token, I guess
-# 3) save the created token in @ project-level: Settings/Secrets and vars/Actions: Repo secret
+# 1) This will trigger all GitHub Actions in workflows that has
+#           on: repository_dispatch:
+# 2) an authorized user (Brian, or perhaps organization) creates a
+#    personal access token.
+#  Do this by clicking on "picture (upper rt) 
+#     then "Settings" in drop-down and 
+#     then select "Developer settings" (at bottom). 
+#     Finally select "Fine-grained tokens"
+#  Personal access token settings:
+#     select owner: APS;
+#     select APS/G2-bld;
+#     Repo permissions: contents r/w & metadata: r/o.
+# 3) Save the created token in this (G2) project. 
+#     Use repo-level settings on 2nd line from top (may be in ... menu). 
+#     Select Actions in Secrets & variables and create a repository secret. 
+#     Name assigned must match ${{ secrets.XXX }} in workflow's curl 
+#     call ("Authorization:" setting)
 
-name: Trigger on GSASII-buildtools
+name: Test of triggering GSASII-buildtools actions
 
 on: workflow_dispatch
 

.github/workflows/smoke_test.yml

@@ -0,0 +1,51 @@
+name: smoke test
+
+on:
+  # Runs on pushes targeting the default branch
+  push:
+    branches-ignore:
+      - master
+  #   branches: ['develop']
+  pull_request:
+    branches: ['main']
+
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+
+# Default to bash
+defaults:
+  run:
+    shell: bash
+
+
+jobs:
+  build:
+    strategy:
+      fail-fast: false
+      matrix:
+        os:
+          - name: 'ubuntu-22.04'
+          - name: 'macos-latest'
+          - name: 'windows-latest'
+#            cmd_extra: '-win'
+        env: ['py310', 'py311', 'py312', 'py313']
+    runs-on: ${{ matrix.os.name }}
+    steps:
+      # checkout repo
+      - uses: actions/checkout@v2
+
+      # set up pixi
+      - uses: prefix-dev/[email protected]
+        with:
+          environments: ${{ matrix.env }}
+          pixi-version: v0.39.5
+          manifest-path: pixi/pixi.toml
+
+      # run install to see if it works
+      - name: Build
+        # run: pixi run --manifest-path pixi/pixi.toml   -e ${{ matrix.env }} install${{ matrix.os.cmd_extra }}
+        run: pixi run --manifest-path pixi/pixi.toml   -e ${{ matrix.env }} install
+
+      - name: test
+        run: pixi run --manifest-path pixi/pixi.toml   -e ${{ matrix.env }} test

.github/workflows/win-gitstrap-selftest.yml

@@ -0,0 +1,52 @@
+name: GSAS-II self-tests on Windows via gitstrap
+
+on:
+  workflow_dispatch:    # Allows running this workflow manually
+  # Runs on pushes targeting the default branch
+  # push:
+  #   branches-ignore:
+  #     - master
+  #   branches: ['main']
+#  pull_request:
+#    branches: ['main']
+
+
+jobs:
+  test-GSAS-II:
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.12", "3.13"]
+#        python-version: ["3.11", "3.12", "3.13"]
+#        python-version: ["3.13"]
+    runs-on: 'windows-latest'
+    steps:
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          auto-update-conda: true
+          python-version: ${{ matrix.python-version }}
+      - name: Conda install
+        shell: bash -el {0}
+        run: |
+          # tailor the numpy version to match the GSAS-II binaries 
+          if [ "${{ matrix.python-version }}" == "3.13" ]; then
+            npver="2.2 python-gil"
+          elif [ "${{ matrix.python-version }}" == "3.12" ]; then
+            npver=2.2
+          elif [ "${{ matrix.python-version }}" == "3.11" ]; then
+            npver=1.26
+          fi
+          conda install python=${{ matrix.python-version }} numpy=${npver} scipy requests pytest git gitpython pycifrw -c conda-forge --override-channels --quiet
+          #conda info
+          #conda list
+      - name: GSAS-II install
+        shell: bash -el {0}
+        run: |
+          curl -L -O https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/raw/main/install/gitstrap.py
+          python gitstrap.py --nocheck --noshortcut --branch=main
+
+      - name: GSAS-II all tests
+        shell: bash -el {0}
+        run: |
+          cd GSAS-II
+          python -m pytest

.gitignore

@@ -1,10 +1,13 @@
-# GSAS-II settings, perhaps to be moved
+# obsolete GSAS-II settings file
 config.py
 
 # local code for debugging
 debug_setup.py.example
 debug_setup.py
 
+# created by install/saved-versions.py
+GSASII/saved_version.py
+
 # created on MacOS by makeMacApp.py
 GSAS-II.app/
 GSAS-II.py
@@ -25,8 +28,20 @@ __pycache__
 
 # from Spyder
 .spyproject
+
 # GSAS binaries
 GSASII/bindist
+GSASII/bin
 
 # Local dev env files
-.vscode
+.vscode
+
+
+dist
+build
+
+#
+*.gpx
+*.lst
+
+*~