Update win_test.yml

.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

.github/workflows/win_test.yml

@@ -1,42 +1,97 @@
-name: run self-tests on Windows
+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: ['develop']
+  #   branches: ['main']
 #  pull_request:
 #    branches: ['main']
 
-  workflow_dispatch:    # Allows running this workflow manually
-
-
-# Default to bash
-defaults:
-  run:
-    shell: bash
 
 jobs:
-  build:
+  test-GSAS-II:
     strategy:
       fail-fast: false
       matrix:
-#        env: ['py313']
-        env: ['py310', 'py311', 'py312', 'py313']
+#        python-version: ["3.11", "3.12", "3.13"]
+        python-version: ["3.11"]
+#        python-version: ["3.12"]
     runs-on: 'windows-latest'
     steps:
-      - name: Get conda
-        #uses: conda-incubator/[email protected]
-        uses: conda-incubator/setup-miniconda@030178870c779d9e5e1b4e563269f3aa69b04081 # v3.0.3 using hash for security
+      - uses: conda-incubator/setup-miniconda@v3
         with:
-          activate-environment: build
-          miniforge-version: latest
-          python-version: ${{ matrix.env }}
-
-      # configure conda
-      - name:  config python
-        if [ ${{ matrix.env }} == 'py313' ]; then
-          npver=2.2
-        fi
-        run: conda install numpy={$npver} scipy requests pytest
+          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 -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"

GSASII/GSASIIscriptable.py

@@ -77,6 +77,12 @@ def SetPrintLevel(level):
         if mode in level.lower():
             printLevel = mode
             return
+def SetDebugMode(mode):
+    '''Set the debug configuration mode on (mode=True) or off (mode=False).
+    This will provide some additional output that may help with 
+    tracking down problems in the code.
+    '''
+    GSASIIpath.SetConfigValue({'debug':bool(mode)})
 
 def installScriptingShortcut():
     '''Creates a file named G2script in the current Python site-packages directory.
@@ -429,7 +435,7 @@ def import_generic(filename, readerlist, fmthint=None, bank=None,
         elif flag:
             primaryReaders.append(reader)
     if not secondaryReaders and not primaryReaders:
-        raise G2ImportException("Could not read file: ", filename)
+        raise G2ImportException(f"Could not read file: {filename}")
 
     with open(filename, 'r'):
         rd_list = []
@@ -486,7 +492,7 @@ def import_generic(filename, readerlist, fmthint=None, bank=None,
                     G2fil.G2Print("{} block # {} read by Reader {}"
                               .format(filename,bank,rd.formatName))
                 return rd_list
-    raise G2ImportException("No reader could read file: " + filename)
+    raise G2ImportException(f"No reader could read file: {filename}")
 
 
 def load_iprms(instfile, reader, bank=None):
@@ -533,8 +539,7 @@ def load_iprms(instfile, reader, bank=None):
     elif ibanks == 1:
         reader.instbank = 1
     else:
-        raise G2ImportException("Instrument parameter file has {} banks, select one with instbank param."
-                                    .format(ibanks))
+        raise G2ImportException(f"Instrument parameter file has {ibanks} banks, select one with instbank param.")
     reader.powderentry[2] = 1
     reader.instfile = instfile
     reader.instmsg = '{} bank {}'.format(instfile,reader.instbank)

GSASII/inputs/BinariesCache.txt

@@ -1,6 +1,14 @@
 linux_64_p3.11_n1.26 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/linux_64_p3.11_n1.26.tgz
+linux_64_p3.12_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/linux_64_p3.12_n2.2.tgz
+linux_64_p3.13_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/linux_64_p3.13_n2.2.tgz
 linux_arm32_p3.11_n1.24 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/linux_arm32_p3.11_n1.24.tgz
 linux_arm64_p3.11_n1.26 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/linux_arm64_p3.11_n1.26.tgz
 mac_64_p3.11_n1.26 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/mac_64_p3.11_n1.26.tgz
+mac_64_p3.12_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/mac_64_p3.12_n2.2.tgz
+mac_64_p3.13_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/mac_64_p3.13_n2.2.tgz
 mac_arm_p3.11_n1.26 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/mac_arm_p3.11_n1.26.tgz
+mac_arm_p3.12_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/mac_arm_p3.12_n2.2.tgz
+mac_arm_p3.13_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/mac_arm_p3.13_n2.2.tgz
 win_64_p3.11_n1.26 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/win_64_p3.11_n1.26.tgz
+win_64_p3.12_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/win_64_p3.12_n2.2.tgz
+win_64_p3.13_n2.2 : https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/download/v1.0.1/win_64_p3.13_n2.2.tgz