Updating README and config files

README.md

@@ -20,7 +20,6 @@ The easiest way to set up a computer and code is to use the resource setup widge
 
 <!-- Placeholder for the gif screen record -->
 
-
 ## Contributing to this repository
 
 We highly appreciate help in keeping the configurations up to date and adding new simulation codes & computers.
@@ -32,6 +31,6 @@ We highly appreciate help in keeping the configurations up to date and adding ne
  In order to test if your configuration and file/folder structure is correct, you can generate the JSON files locally:
 
 ```bash
-pip install -r scripts/requirements.txt
-python scripts/generate_json.py
+pip install -r gh_page/requirements.txt
+python gh_page/generate_json.py
 ```

gh_page/resource.schema.json

@@ -195,7 +195,7 @@
             }
         },
         "required": ["label", "description", "default_calc_job_plugin", "filepath_executable", "prepend_text", "append_text"],
-        "additionalProperties": false,
+        "additionalProperties": true,
         "title": "Code"
     }
   }

merlin.psi.ch/cpu/codes/phonopy-2.20.0.yml

@@ -0,0 +1,12 @@
+---
+label: 'phonopy-2.20.0'
+computer: merlin6-cpu
+default_calc_job_plugin: phonopy.phonopy
+description: The phonopy code containerized mainly for merlin-psi cluster, CPU partition.
+engine_command: apptainer exec {image_name}
+filepath_executable: /opt/conda/bin/phonopy
+image_name: docker://mikibonacci/phonopy-2.20.0:amd64
+prepend_text: export APPTAINER_BINDPATH=$PWD
+append_text: ''
+use_double_quotes: false
+wrap_cmdline_params: false