Merge pull request #54 from pyiron/add_dynamic

Add dynamic resources
pyiron · Apr 11, 2022 · bbfdfc1 · bbfdfc1
2 parents 27f3d05 + 14c4468
commit bbfdfc1
Show file tree

Hide file tree

Showing 6 changed files with 33 additions and 2 deletions.
diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml
@@ -9,7 +9,7 @@ jobs:
     name: Linux
     runs-on: ubuntu-latest
     env:
-      RELEASEVER: "0.0.19"
+      RELEASEVER: "0.0.20"
       SPHINXDFT_DATA_VER: "0.0.1"
       SPHINXDFT_DATA_BUILD: "0"
       GPAW_DATA_VER: "0.9.20000"
@@ -43,6 +43,7 @@ jobs:
         mv ../LICENSE resources
         mv ../damask resources
         mv ../templates resources
+        mv ../dynamic resources
         mkdir resources/lammps/potentials
         mv iprpy-data/share/iprpy/potentials_lammps.csv resources/lammps/potentials/potentials_lammps.csv
         mv iprpy-data/share/iprpy/potential_LAMMPS resources/lammps/potentials/potential_LAMMPS

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -9,7 +9,7 @@ jobs:
     name: Linux
     runs-on: ubuntu-latest
     env:
-      RELEASEVER: "0.0.19"
+      RELEASEVER: "0.0.20"
       SPHINXDFT_DATA_VER: "0.0.1"
       SPHINXDFT_DATA_BUILD: "0"
       GPAW_DATA_VER: "0.9.20000"
@@ -43,6 +43,7 @@ jobs:
         mv ../LICENSE resources
         mv ../damask resources
         mv ../templates resources
+        mv ../dynamic resources
         mkdir resources/lammps/potentials
         mv iprpy-data/share/iprpy/potentials_lammps.csv resources/lammps/potentials/potentials_lammps.csv
         mv iprpy-data/share/iprpy/potential_LAMMPS resources/lammps/potentials/potential_LAMMPS

diff --git a/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh b/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+number_of_cores=1
+number_of_threads=1
+
+cat input.txt > output.txt
diff --git a/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh b/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+number_of_cores=$1
+number_of_threads=$2
+
+cat input.txt > output.txt
diff --git a/dynamic/MydynamicJob/input.json b/dynamic/MydynamicJob/input.json
@@ -0,0 +1 @@
+{"a": 1, "b": [1, 2, 3]}
diff --git a/dynamic/MydynamicJob/script.py b/dynamic/MydynamicJob/script.py
@@ -0,0 +1,18 @@
+import json
+import os
+
+
+def write_input(working_directory, input_dict):
+    # your code goes here
+
+    # json example
+    with open(os.path.join(working_directory, "input.txt"), "w") as f:
+        json.dump(input_dict, f)
+
+
+def collect_output(working_directory):
+    # your code goes here
+
+    # json example
+    with open(os.path.join(working_directory, "output.txt"), "r") as f:
+        return json.load(f)