support config setup script

link89 · Apr 9, 2024 · 45f754a · 45f754a
1 parent fa6e2d1
commit 45f754a
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Showing 2 changed files with 23 additions and 6 deletions.
diff --git a/build-docker.sh b/build-docker.sh
@@ -15,4 +15,4 @@ TAG=link89/dflow-galaxy:$VERISON-$BRANCH_NAME-$GIT_HASH
 docker build -t $TAG .
 
 echo "Run the following command to push the image to Docker Hub:"
-echo "docker push $TAG"
+echo "docker push $TAG"
diff --git a/dflow_galaxy/app/dynacat_tesla/main.py b/dflow_galaxy/app/dynacat_tesla/main.py
@@ -80,6 +80,11 @@ class DeepmdSettings(BaseModel):
         default='dp',
         description="Command to run DeepMD, note that it depends on the docker image you used")
 
+    setup_script: String = Field(
+        default='',
+        format='multi-line',
+        description="Setup script for DeepMD simulation, note that it depends on the docker image you used")
+
 
 class LammpsSetting(BaseModel):
     system_file: InputFilePath = Field(
@@ -136,6 +141,11 @@ class LammpsSetting(BaseModel):
         default='lmp',
         description="Command to run LAMMPS, note that it depends on the docker image you used")
 
+    setup_script: String = Field(
+        default='',
+        format='multi-line',
+        description="Setup script for LAMMPS simulation, note that it depends on the docker image you used")
+
 
 class ModelDeviation(BaseModel):
     lo: Float = Field(
@@ -167,6 +177,15 @@ class Cp2kSettings(BaseModel):
         default='mpirun -np 32 cp2k.popt',
         description="Script to run CP2K simulation, note that it depends on the docker image")
 
+    setup_script: String = Field(
+        default = '\n'.join([
+            '# guess cp2k data dir',
+            '[[ -z "${CP2K_DATA_DIR}" ]] && export CP2K_DATA_DIR="$(dirname "$(which cp2k)")/../../data" || true',
+            'source /opt/cp2k-toolchain/install/setup',
+        ]),
+        format='multi-line',
+        description="Setup script for CP2K simulation, note that it depends on the docker image you used")
+
 
 class DynacatTeslaArgs(DFlowOptions):
 
@@ -281,25 +300,23 @@ def _get_executor_config(args: DynacatTeslaArgs):
                         },
                         'dp_cmd': args.deepmd.cmd,
                         'concurrency': args.deepmd.concurrency,
-
+                        'setup_script': args.deepmd.setup_script,
                     },
                     'lammps': {
                         'resource': {
                             'bohrium': args.lammps_resource,
                         },
                         'lammps_cmd': args.lammps.cmd,
                         'concurrency': args.lammps.concurrency,
+                        'setup_script': args.lammps.setup_script,
                     },
                     'cp2k': {
                         'resource': {
                             'bohrium': args.cp2k_resource,
                         },
                         'cp2k_cmd': args.cp2k.cmd,
                         'concurrency': args.cp2k.concurrency,
-                        'setup_script': '\n'.join([
-                            # guess cp2k data dir
-                            '[[ -z "${CP2K_DATA_DIR}" ]] && export CP2K_DATA_DIR="$(dirname "$(which cp2k)")/../../data" || true',
-                        ])
+                        'setup_script':  args.cp2k.setup_script,
                     }
                 }
             }