profile to test profile

echo_info and set default loglevel of cmdline to INFO

aiida version all to 2.0.0b1

add default_user_email for test_psql_dos

Ping aiida-core version to v2.0.1

.ci/aiida-version.json

@@ -1,6 +1,6 @@
 {
   "schemaVersion": 1,
   "label": "AiiDA",
-  "message": "v1.6.5",
+  "message": "v2.0.1",
   "color": "brightgreen"
 }

.github/aiida/profile.yaml

@@ -18,3 +18,4 @@ broker_password: guest
 broker_host: 127.0.0.1
 broker_port: 5672
 broker_virtual_host: ''
+test_profile: true

.github/workflows/ci_tests.yml

@@ -175,7 +175,7 @@ jobs:
     - name: Load test data
       run: |
         if [ "${{ matrix.database }}" == "aiida" ]; then
-          verdi import --migration --non-interactive .github/aiida/optimade.aiida
+          verdi archive import --migration .github/aiida/optimade.aiida
         else
             .github/mongo/load_data.py
         fi
@@ -246,7 +246,7 @@ jobs:
       run: .github/aiida/setup_aiida.sh
 
     - name: Load test data (AiiDA)
-      run: verdi import --migration --non-interactive .github/aiida/optimade.aiida
+      run: verdi archive import --migration .github/aiida/optimade.aiida
 
     - name: Build docker image
       run: docker-compose -f profiles/docker-compose-mongo.yml build --build-arg CONFIG_FILE=".github/mongo/ci_config.json"

Dockerfile

@@ -5,7 +5,7 @@ WORKDIR /app
 # Install specific optimade and aiida-core versions
 ARG OPTIMADE_TOOLS_VERSION=0.16.10
 # FIXME when production version released
-ARG AIIDA_VERSION=2.0.0b1
+ARG AIIDA_VERSION=2.0.1
 
 # Copy repo contents
 COPY setup.py setup.json README.md requirements*.txt ./

aiida_optimade/cli/cmd_calc.py

@@ -40,6 +40,8 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool):
     from aiida import load_profile
     from aiida.cmdline.utils import echo
 
+    echo.CMDLINE_LOGGER.setLevel("INFO")
+
     try:
         profile: str = obj.get("profile").name
     except AttributeError:
@@ -68,12 +70,12 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool):
         number_of_nodes = STRUCTURES.count(**query_kwargs)
         if number_of_nodes:
             if not silent:
-                echo.echo_report(
+                echo.echo_info(
                     f"Field{'s' if len(fields) > 1 else ''} found for {number_of_nodes}"
                     f" Node{'s' if number_of_nodes > 1 else ''}."
                 )
         if not silent:
-            echo.echo_report(
+            echo.echo_info(
                 f"Total number of Nodes in profile {profile!r}: {STRUCTURES.count()}"
             )
 
@@ -110,7 +112,7 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool):
             del all_calculated_nodes
 
             if not silent:
-                echo.echo_report(
+                echo.echo_info(
                     f"Done removing {', '.join(fields)} from {number_of_nodes} Node"
                     f"{'s' if number_of_nodes > 1 else ''}."
                 )
@@ -154,7 +156,7 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool):
                 "AiiDA-OPTIMADE."
             )
         else:
-            echo.echo_report(
+            echo.echo_info(
                 "No StructureData and CifData Nodes found to calculate field"
                 f"{'s' if len(fields) > 1 else ''} {', '.join(fields)} for {profile!r}."
             )

aiida_optimade/cli/cmd_init.py

@@ -48,6 +48,10 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str):
     from aiida import load_profile
     from aiida.cmdline.utils import echo
 
+    # The default aiida.cmdline loglevel inherit from aiida loglevel is REPORT
+    # Here we use INFO loglevel for the operations
+    echo.CMDLINE_LOGGER.setLevel("INFO")
+
     filename: Path = Path(filename) if filename else filename
 
     if mongo and filename:
@@ -77,7 +81,7 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str):
                     )
                 STRUCTURES_MONGO.collection.drop()
                 if not silent:
-                    echo.echo_report(
+                    echo.echo_info(
                         f"Done dropping {STRUCTURES_MONGO.collection.full_name!r} "
                         "collection."
                     )
@@ -90,7 +94,7 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str):
 
                 number_of_nodes = STRUCTURES.count(**query_kwargs)
                 if not silent:
-                    echo.echo_report(
+                    echo.echo_info(
                         "Forcing re-calculation. About to remove OPTIMADE-specific "
                         f"extras for {number_of_nodes} Nodes."
                     )
@@ -111,13 +115,13 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str):
                 del all_calculated_nodes
 
                 if not silent:
-                    echo.echo_report(
+                    echo.echo_info(
                         f"Done removing extra {extras_key!r} in {number_of_nodes} "
                         "Nodes."
                     )
 
         if not silent:
-            echo.echo_report(f"Initializing {profile}.")
+            echo.echo_info(f"Initializing {profile}.")
             echo.echo_warning("This may take several minutes!")
 
         if filename:
@@ -209,7 +213,7 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str):
                 "documents have been initialized."
             )
         else:
-            echo.echo_report(
+            echo.echo_info(
                 "No new StructureData and CifData Nodes or MongoDB documents found to "
                 f"initialize for {profile}."
             )

profiles/docker-compose-mongo.j2

@@ -10,8 +10,8 @@ services:
       context: ..
       dockerfile: Dockerfile
       args:
-        OPTIMADE_TOOLS_VERSION: 0.16.10
-        AIIDA_VERSION: 1.6.5
+        OPTIMADE_TOOLS_VERSION: 0.16.12
+        AIIDA_VERSION: 2.0.1
         CONFIG_FILE: aiida_optimade/config.json
     environment:
       AIIDA_PATH: /app

profiles/docker-compose-mongo.yml

@@ -10,8 +10,8 @@ services:
       context: ..
       dockerfile: Dockerfile
       args:
-        OPTIMADE_TOOLS_VERSION: 0.16.10
-        AIIDA_VERSION: 1.6.5
+        OPTIMADE_TOOLS_VERSION: 0.16.12
+        AIIDA_VERSION: 2.0.1
         CONFIG_FILE: aiida_optimade/config.json
     environment:
       AIIDA_PATH: /app

profiles/docker-compose.j2

@@ -8,8 +8,8 @@ services:
       context: ..
       dockerfile: Dockerfile
       args:
-        OPTIMADE_TOOLS_VERSION: 0.16.10
-        AIIDA_VERSION: 1.6.5
+        OPTIMADE_TOOLS_VERSION: 0.16.12
+        AIIDA_VERSION: 2.0.1
         CONFIG_FILE: aiida_optimade/config.json
     environment:
       AIIDA_PATH: /app

profiles/docker-compose.yml

@@ -8,8 +8,8 @@ services:
       context: ..
       dockerfile: Dockerfile
       args:
-        OPTIMADE_TOOLS_VERSION: 0.16.10
-        AIIDA_VERSION: 1.6.5
+        OPTIMADE_TOOLS_VERSION: 0.16.12
+        AIIDA_VERSION: 2.0.1
         CONFIG_FILE: aiida_optimade/config.json
     environment:
       AIIDA_PATH: /app

profiles/test_psql_dos.json

@@ -29,7 +29,9 @@
                     "broker_virtual_host": ""
                 }
             },
-            "options": {}
+            "options": {},
+            "test_profile": true,
+            "default_user_email": "aiida@localhost"
         }
     }
 }

requirements.txt

@@ -1,6 +1,6 @@
-aiida-core[atomic_tools]~=2.0.0b1
-optimade[mongo]~=0.16.10
-uvicorn~=0.17.4
+aiida-core[atomic_tools]~=2.0.1
+optimade[mongo]~=0.16.12
+uvicorn~=0.17.6
 
 # Dependencies used directly in this package, but included through other dependencies:
 # aiida-core: