New order

.github/workflows/gromacs-integration.yaml

@@ -67,18 +67,17 @@ jobs:
       - name: Clone gromacs fork
         uses: actions/checkout@v4
         with:
-          repository: HeydenLabASU/imd-test
-          ref: heekun_testruns
+          repository: hcho38/gromacs
+          ref: imd-v3
           path: gromacs
 
       - name: Build gromacs
         run: |
-          cd gromacs/gromacs-2023.5
+          cd gromacs
           mkdir build
           cd build
           cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
           make
-          make check
           sudo make install
           source /usr/local/gromacs/bin/GMXRC
 

.github/workflows/namd-integration.yaml

@@ -76,22 +76,24 @@ jobs:
           cd namd
           tar xf charm-8.0.0.tar
           cd charm-8.0.0
-          ./build charm++ ucx-linux-x86_64 ompipmix --with-production
-          cd ucx-linux-x86_64-ompipmix/tests/charm++/megatest
+          ./build charm++ multicore-linux-x86_64 --with-production
+          cd multicore-linux-x86_64/tests/charm++/megatest
           make
           cd ../../../../..
-          wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
-          tar xzf fftw-linux-x86_64.tar.gz
-          mv linux-x86_64 fftw
-          wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.6.13-linux-x86_64.tar.gz
+          wget https://www.fftw.org/fftw-2.1.5.tar.gz
+          tar xzf fftw-2.1.5.tar.gz
+          cd fftw-2.1.5
+          ./configure --enable-float --enable-type-prefix --enable-static 
+          make
+          sudo make install
+          cd ..
           wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.6.13-linux-x86_64-threaded.tar.gz
-          tar xzf tcl8.6.13-linux-x86_64.tar.gz
           tar xzf tcl8.6.13-linux-x86_64-threaded.tar.gz
-          mv tcl8.6.13-linux-x86_64 tcl
           mv tcl8.6.13-linux-x86_64-threaded tcl-threaded
-          ./config Linux-x86_64-g++ --charm-arch ucx-linux-x86_64-ompipmix
-          cd Linux-x86_64-g++
+          ./config Linux-x86_64-g++.simple --charm-arch multicore-linux-x86_64 --fftw-prefix "/usr/local"
+          cd Linux-x86_64-g++.simple
           make
+          sudo ln -s $PWD/namd3 /usr/local/bin/namd3
 
       - name: Run namd tests
         run: |

imdclient/IMDProtocol.py

@@ -131,7 +131,7 @@ class IMDSessionInfo:
 def parse_imdv3_session_info(data, end):
     """Parses the session information packet of an IMD v3 connection"""
     logger.debug(f"parse_imdv3_session_info: {data}")
-    time, box, positions, wrapped_coords, velocties, forces, energies = (
+    time, energies, box, positions, wrapped_coords, velocties, forces = (
         struct.unpack(f"{end}BBBBBBB", data)
     )
     logger.debug(f"parse_imdv3_session_info2 : {data}")

imdclient/__init__.py

@@ -3,6 +3,7 @@
 """
 
 from .IMDClient import IMDClient
+from .IMDREADER import IMDReader
 from importlib.metadata import version