Becksteinlab · orbeckst · Jun 27, 2025 · Feb 19, 2025 · Mar 12, 2025 · Mar 18, 2025
diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml
@@ -45,11 +45,15 @@ jobs:
     needs: environment-config
     runs-on: ${{ matrix.os }}
     strategy:
-        fail-fast: false
-        matrix:
-          os: [macOS-latest, ubuntu-latest]
-          python-version: ["3.10", "3.11", "3.12"]
-          mdanalysis-version: ["latest", "develop"]
+      fail-fast: false
+      matrix:
+        os: [macOS-latest, ubuntu-latest]
+        python-version: ["3.10", "3.11", "3.12"]
+        # We'll test three variants of MDAnalysis:
+        #   - latest (stable from conda-forge)
+        #   - develop (official development branch from conda-forge)
+        #   - imdv3-branch (your custom dev branch from Git)
+        mdanalysis-version: ["latest", "develop", "imdv3-branch"]
 
     steps:
     - uses: actions/checkout@v4
@@ -83,14 +87,23 @@ jobs:
 
 
     - name: Install MDAnalysis version
+      if: ${{ matrix.mdanalysis-version == 'latest' || matrix.mdanalysis-version == 'develop' }}
       uses: MDAnalysis/install-mdanalysis@main
       with:
         version: ${{ matrix.mdanalysis-version }}
         install-tests: true
         installer: conda
         shell: bash -l {0} 
-
-    - name: Install package
+
+    # 2) For "imdv3-branch", install from your Git branch
+    - name: Install MDAnalysis from imdv3 branch
+      if: ${{ matrix.mdanalysis-version == 'imdv3-branch' }}
+      run: |
+        python -m pip install --upgrade pip
+        pip install "MDAnalysis @ git+https://github.com/amruthesht/mdanalysis.git@imdv3-dev"
+        pip install "MDAnalysisTests @ git+https://github.com/amruthesht/mdanalysis.git@imdv3-dev"
+
+    - name: Install imdclient
       run: |
         python --version
         python -m pip install .  --no-deps 
@@ -159,15 +172,14 @@ jobs:
           show-channel-urls: true
           miniconda-version: latest
 
-      - name: Install MDAnalysis version
-        uses: MDAnalysis/install-mdanalysis@main
-        with:
-          version: latest
-          install-tests: true
-          installer: conda
-          shell: bash -l {0} 
-
-      - name: Install package
+      # Install your custom MDAnalysis branch for simulation tests as well
+      - name: Install MDAnalysis from dev branch
+        run: |
+          python -m pip install --upgrade pip
+          pip install "MDAnalysis @ git+https://github.com/amruthesht/mdanalysis.git@imdv3-dev"
+          pip install "MDAnalysisTests @ git+https://github.com/amruthesht/mdanalysis.git@imdv3-dev"
+
+          - name: Install package
         run: |
           python --version
           python -m pip install .  --no-deps 

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -8,17 +8,20 @@ dependencies:
   - pip
 
   # MDAnalysis
-  - MDAnalysis>=2.7.0
+  # - MDAnalysis>=2.7.0
+  - 
 
   # Testing
   - pytest
   - pytest-cov
   - pytest-xdist
   - codecov
-  - MDAnalysisTests>=2.7.0
+  # - MDAnalysisTests>=2.7.0
   - docker-py
 
   # Pip-only installs
-  #- pip:
+  - pip:
   #  - codecov
+  - "MDAnalysis @ git+https://github.com/amruthesht/mdanalysis.git@imdv3-dev"
+  - "MDAnalysisTests @ git+https://github.com/amruthesht/mdanalysis.git@imdv3-dev"
 
diff --git a/docs/source/api.rst b/docs/source/api.rst
@@ -1,5 +1,5 @@
 API Documentation
 =================
 
-.. automodule:: imdclient.IMD
+.. automodule:: MDAanalysis.coordinates.IMD
 .. automodule:: imdclient.IMDClient
diff --git a/docs/source/usage.rst b/docs/source/usage.rst
@@ -76,8 +76,8 @@ Using IMDClient with MDAnalysis
 Once the simulation is ready for a client connection, setup your MDAnalysis :class:`Universe`
 like this: ::
 
-    from IMDClient.IMD import IMDReader
     import MDAnalysis as mda
+    from MDAnalysis.coordinates.IMD import IMDReader
     # Pass host and port of the listening simulation
     # engine as the trajectory argument
 

diff --git a/examples/gromacs/repo_files/client.py b/examples/gromacs/repo_files/client.py
@@ -1,5 +1,5 @@
-from imdclient.IMD import IMDReader
 import MDAnalysis as mda
+from MDAnalysis.coordinates.IMD import IMDReader
 import logging
 from imdclient.tests.datafiles import GROMACS_TOP
 

diff --git a/examples/gromacs/slurm/client.py b/examples/gromacs/slurm/client.py
@@ -1,6 +1,6 @@
 # NOTE: chamge
-from imdclient.IMD import IMDReader
 import MDAnalysis as mda
+from MDAnalysis.coordinates.IMD import IMDReader
 import logging
 from imdclient.tests.datafiles import GROMACS_TOP
 

diff --git a/examples/lammps/repo_files/client.py b/examples/lammps/repo_files/client.py
@@ -1,5 +1,5 @@
-from imdclient.IMD import IMDReader
 import MDAnalysis as mda
+from MDAnalysis.coordinates.IMD import IMDReader
 import logging
 from imdclient.tests.datafiles import LAMMPS_TOPOL
 

diff --git a/examples/namd/repo_files/client.py b/examples/namd/repo_files/client.py
@@ -1,5 +1,5 @@
-from imdclient.IMD import IMDReader
 import MDAnalysis as mda
+from MDAnalysis.coordinates.IMD import IMDReader
 import logging
 from imdclient.tests.datafiles import NAMD_TOPOL
 

diff --git a/imdclient/IMD.py b/imdclient/IMD.py
diff --git a/imdclient/__init__.py b/imdclient/__init__.py
@@ -6,9 +6,4 @@
 from .IMDClient import IMDClient
 from importlib.metadata import version
 
-from .streamanalysis import AnalysisBase, StackableAnalysis
-from MDAnalysis.analysis import base
-
-base.AnalysisBase = AnalysisBase
-
 __version__ = version("imdclient")