Release 0.4.0 testing

alchemiscale/compute/service.py

@@ -251,9 +251,14 @@ def claim_tasks(self, count=1) -> List[Optional[ScopedKey]]:
         # claim tasks from taskhubs based on weight; keep going till we hit our
         # total desired task count, or we run out of taskhubs to draw from
         while len(tasks) < count and len(taskhubs) > 0:
+            weights = [th.weight for th in taskhubs.values()]
+
+            if sum(weights) == 0:
+                break
+
             # based on weights, choose taskhub to draw from
             taskhub: List[ScopedKey] = random.choices(
-                list(taskhubs.keys()), weights=[th.weight for th in taskhubs.values()]
+                list(taskhubs.keys()), weights=weights
             )[0]
 
             # claim tasks from the taskhub

devtools/conda-envs/alchemiscale-client.yml

@@ -31,5 +31,5 @@ dependencies:
   - pip:
     - nest_asyncio
     - async_lru
-    - git+https://github.com/openforcefield/alchemiscale.git@v0.3.0
+    - git+https://github.com/openforcefield/alchemiscale.git@v0.4.0
     - git+https://github.com/choderalab/perses.git@protocol-neqcyc

devtools/conda-envs/alchemiscale-compute.yml

@@ -27,5 +27,5 @@ dependencies:
 
   - pip:
     - async_lru
-    - git+https://github.com/openforcefield/alchemiscale.git@v0.3.0
+    - git+https://github.com/openforcefield/alchemiscale.git@v0.4.0
     - git+https://github.com/choderalab/perses.git@protocol-neqcyc

devtools/conda-envs/alchemiscale-server.yml

@@ -46,5 +46,5 @@ dependencies:
 
   - pip:
     - async_lru
-    - git+https://github.com/openforcefield/alchemiscale.git@v0.3.0
+    - git+https://github.com/openforcefield/alchemiscale.git@v0.4.0
     - git+https://github.com/choderalab/perses.git@protocol-neqcyc

docker/alchemiscale-server/docker-compose.yml

@@ -8,7 +8,7 @@ networks:
 
 services:
   neo4j:
-    image: ${NEO4J_DOCKER_IMAGE:-neo4j:5.16}
+    image: ${NEO4J_DOCKER_IMAGE:-neo4j:5.18}
     hostname: neo4j
     # Service-level network, which specifies the networks, from the list of the top-level networks (in this case only neo4j-internal), that the server will connect to.
     # Adds a network alias (used in neo4j.conf when configuring the discovery members)

docs/conf.py

@@ -51,10 +51,10 @@
 ]
 
 intersphinx_mapping = {
-    'gufe': ('https://gufe.readthedocs.io/en/latest/', None),
-    'openfe': ('https://docs.openfree.energy/en/stable/', None),
-    'perses': ('https://perses.readthedocs.io/en/latest/', None),
-    'python': ('https://docs.python.org/3', None),
+    "gufe": ("https://gufe.readthedocs.io/en/latest/", None),
+    "openfe": ("https://docs.openfree.energy/en/stable/", None),
+    "perses": ("https://perses.readthedocs.io/en/latest/", None),
+    "python": ("https://docs.python.org/3", None),
 }
 
 # -- Options for HTML output -------------------------------------------------

docs/operations.rst

@@ -1,23 +1,25 @@
 ##########
 Operations
 ##########
+After deploying an ``alchemiscale`` instance, it is necessary to manage the instance, especially the state maintained in its state store.
+This document details common operations an administrator may need to perform over the life of the instance to keep it in good working order.
 
-*********
-Add users
-*********
+************
+Adding users
+************
 
 To add a new user identity, you will generally use the ``alchemiscale`` CLI::
 
 
-    $ export NEO4J_URL=bolt://<NEO4J_HOSTNAME>:7687
-    $ export NEO4J_USER=<NEO4J_USERNAME>
-    $ export NEO4J_PASS=<NEO4J_PASSWORD>
-    $
-    $ # add a user identity, with key
-    $ alchemiscale identity add -t user -i <user identity> -k <user key>
-    $
-    $ # add one or more scopes the user should have access to
-    $ alchemiscale identity add-scope -t user -i <user identity> -s <org-campaign-project> -s ...
+    export NEO4J_URL=bolt://<NEO4J_HOSTNAME>:7687
+    export NEO4J_USER=<NEO4J_USERNAME>
+    export NEO4J_PASS=<NEO4J_PASSWORD>
+
+    # add a user identity, with key
+    alchemiscale identity add -t user -i <user identity> -k <user key>
+
+    # add one or more scopes the user should have access to
+    alchemiscale identity add-scope -t user -i <user identity> -s <org-campaign-project> -s ...
 
 To add a new compute identity, perform the same operation as for user identities given above, **but replace ``-t user`` with ``-t compute``**.
 Compute identities are needed by compute services to authenticate with and use the compute API.
@@ -28,14 +30,16 @@ Compute identities are needed by compute services to authenticate with and use t
 
 For a ``docker-compose``-based deployment, it is easiest to do the above using the same ``alchemiscale-server`` image the API services are deployed with::
 
-    $ docker run --rm -it --network docker_db -e NEO4J_URL=bolt://neo4j:7687 -e NEO4J_USER=<USER> -e NEO4J_PASS=<PASSWORD> \
-      <ALCHEMISCALE_DOCKER_IMAGE> identity add -t user \
-                                               -i <user identity> \
-                                               -k <user key>
-    $ docker run --rm -it --network docker_db -e NEO4J_URL=bolt://neo4j:7687 -e NEO4J_USER=<USER> -e NEO4J_PASS=<PASSWORD> \
-      <ALCHEMISCALE_DOCKER_IMAGE> identity add-scope -t user \
-                                                     -i <user identity> \
-                                                     -s <org-campaign-project> -s ...
+    docker run --rm -it --network docker_db -e NEO4J_URL=bolt://neo4j:7687 -e NEO4J_USER=<USER> -e NEO4J_PASS=<PASSWORD> \
+               <ALCHEMISCALE_DOCKER_IMAGE> \
+               identity add -t user \
+                            -i <user identity> \
+                            -k <user key>
+    docker run --rm -it --network docker_db -e NEO4J_URL=bolt://neo4j:7687 -e NEO4J_USER=<USER> -e NEO4J_PASS=<PASSWORD> \
+               <ALCHEMISCALE_DOCKER_IMAGE> \
+               identity add-scope -t user \
+                                  -i <user identity> \
+                                  -s <org-campaign-project> -s ...
 
 The important bits here are:
 
@@ -47,16 +51,19 @@ The important bits here are:
     These should match the values set in ``.env``.
 
 
-*******
-Backups
-*******
+*************************************
+Performing and restoring from backups
+*************************************
 
 Performing regular backups of the state store is an important operational component for any production deployment of ``alchemiscale``.
 To do this, **first shut down the Neo4j service so that no database processes are currently running**.
 
 The instructions below assume a Docker-based deployment, perhaps via ``docker-compose`` as in :ref:`deploy-docker-compose`.
 The same general principles apply to any deployment type, however.
 
+
+.. _database-dump:
+
 Creating a database dump
 ========================
 
@@ -89,3 +96,69 @@ To later restore from a database dump, navigate to the directory containing your
 You may need to perform a ``chown -R`` following this operation to set correct ownership of the newly-loaded database contents.
 
 Automating the backup process to perform regular backups without human intervention for your deployment is ideal, but out of scope for this document.
+
+
+**********************************
+Performing upgrades and migrations
+**********************************
+In most cases, upgrading an ``alchemiscale`` instance to a new ``alchemiscale`` release only requires re-deployment of the API and compute services with a Docker image corresponding to that new release, and informing your users to also upgrade their client environments with the latest release as well.
+In other cases, a migration may need to be performed on the state and/or object store to reflect schema changes, or to upgrade the state store itself to a newer version of ``neo4j``.
+
+This section gives specific guidance for ``alchemiscale`` release upgrades, in particular migration steps.
+
+v0.3 to v0.4
+============
+``alchemiscale`` v0.4 introduced a ``NetworkMark`` node and relationship for each ``AlchemicalNetwork``, supporting the concept of network state.
+This change requires a migration on the state store.
+In addition, ``alchemiscale`` v0.4 is the first release to use ``neo4j`` 5.x, requiring a migration of existing database data from ``neo4j`` 4.x.
+
+The instructions below assume a ``docker-compose``-based deployment; follow them in-order to complete the data migration.
+
+Migrate data from ``neo4j`` 4.4 to 5.18
+---------------------------------------
+1. Shut down your ``alchemiscale`` instance, including ``neo4j``. Perform a database dump as detailed above in :ref:`database-dump`.
+
+2. Rename this dump to ``neo4j.dump``.
+
+3. Delete the contents of the directory containing your database data; this directory contains a file called ``server_id``.
+
+4. Load the dump using ``neo4j`` 5.18; ``$BACKUPS_DIR`` should be set from the database dump performed in step 1::
+
+    export NEO4J_VERSION=5.18
+    docker run --rm \
+               -v $(pwd):/var/lib/neo4j/data \
+               -v ${BACKUPS_DIR}:/tmp \
+               --entrypoint /bin/bash \
+               neo4j:${NEO4J_VERSION} \
+               -c "neo4j-admin database load --from-path=/tmp neo4j"
+
+5. Migrate the loaded database from ``neo4j`` 4.x to 5.x::
+
+    export NEO4J_VERSION=5.18
+    docker run --rm \
+               -v $(pwd):/var/lib/neo4j/data \
+               -v ${BACKUPS_DIR}:/tmp \
+               --entrypoint /bin/bash \
+               neo4j:${NEO4J_VERSION} \
+               -c "neo4j-admin database migrate --force-btree-indexes-to-range neo4j"
+
+6. If necessary, perform a ``chown -R`` following this operation on the database data directory to set correct ownership of the newly-loaded database contents.
+
+
+Migrate schema from ``alchemiscale`` 0.3 to 0.4
+-----------------------------------------------
+1. Set the env variable ``NEO4J_DOCKER_IMAGE=5.18`` in your ``.env`` file for your ``docker-compose`` deployment.
+
+2. Start up the ``neo4j`` service only::
+
+    USER_ID=$(id -u) GROUP_ID=$(id -g) docker-compose up neo4j
+
+3. In another shell on the same host, perform the `alchemiscale` schema migration::
+
+    docker run --rm -it --network docker_db -e NEO4J_URL=bolt://neo4j:7687 -e NEO4J_USER=<USER> -e NEO4J_PASS=<PASSWORD> \
+               ghcr.io/openforcefield/alchemiscale-server:v0.4.0 \
+               database migrate v03-to-v04
+
+4. Shut down the ``neo4j`` service (``Ctrl+C`` of running instance in step 2), then bring up the full set of services::
+
+    USER_ID=$(id -u) GROUP_ID=$(id -g) docker-compose up -d

docs/user_guide.rst

@@ -22,7 +22,7 @@ If this doesn’t work, clone alchemiscale from Github, and install from there::
 
     $ git clone https://github.com/openforcefield/alchemiscale.git
     $ cd alchemiscale
-    $ git checkout v0.3.0
+    $ git checkout v0.4.0
 
     $ conda env create -f devtools/conda-envs/alchemiscale-client.yml