fragmentor-k8s-orchestration

Ansible playbooks for the Kubernetes-based execution of fragmentor Playbooks (formally the fragmentor-ansible repository).

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This repository's site-player play launches a Kubernetes Pod (based on the fragmentor repository's player image). It uses ConfigMaps to inject a Nextflow configuration file, a copy of your chosen KUBECONFIG file, and a copy of the play's parameters.yaml. The player Pod is also attached to a PersistentVolumeClaim for data processing and the /pgcopy volume that is shared with your configured database.

The fragmentor-player image (built from the fragmentor repository) contains all the playbooks and code from the fragmentor repository so that it can orchestrate any play authored in that repository: standardise, fragment, inchi, extract, and combine.

Prerequisites

Before you attempt to execute any fragmentation plays...

1. You will need a Kubernetes cluster with a ReadWriteMany storage class (i.e. NFS or, if using AWS, EFS)
2. You will need a Kubernetes namespace that contains a pre-deployed postgres server, by default the namespace is expected to be called fragmentor. You can use the Ansible playbook and role in our postgresql-ansible GitHub repository to create the namespace and install a PostgreSQL database (See the Kubernetes namespace setup section below).
3. The database needs to be using a shareable (EFS/NFS) volume (ReadWriteMany) for use with pgcopy command data - and you'll need the name of the PVC. This is expected to be mounted into the database at /pgcopy.
4. You will need at least 10 spare cores available and 8Gi of RAM in the cluster to satisfy the needs of the database and player Pods.
5. The database server needs a user (fragmentor) with SUPERUSER privilege and a database (fairmolecules)
6. The database service is expected to be exposed by a Service called postgres
7. Your cluster must contain nodes with the label informaticsmatters.com/purpose=core as the database Pod will require a node with this label during scheduling
8. Your cluster must contain nodes with the label informaticsmatters.com/purpose-fragmentor=yes. The fragmentor player and Nextflow containers will only run on nodes that contain this label.
9. Each fragmentor node must have at least 4 cores and 8Gi RAM.
10. You will need an AWS/S3 bucket that holds your vendor molecule data. This bucket will also be used for the delivery of the extracted fragmentation/graph data.
11. You will need your Kubernetes config file.
12. You will need AWS credentials (that allow for bucket access).
13. You will need to be able to run kubectl from the command-line as the player expects to use it to obtain the cluster host and its IP. So ensure that KUBECONFIG is set appropriately.

Kubernetes namespace setup

You can conveniently create the required namespace and database using our postgresql-ansible Ansible playbooks.

You will need to decide now how much disk space you need to give your database. There are volumes for the main database and ReadWriteMany volume for 'pgcopy' actions.

Start from the project root of a clone of the repository: -

python -m venv venv

source venv/bin/activate
pip install --upgrade pip
pip install -r requirements.txt

...and create the database and corresponding namespace using an Ansible YAML-based parameter file. Here's an example that should work for 'small' fragmentation exercises (a few thousand molecules) on a typical AWS cluster: -

---
pg_namespace: fragmentor
pg_aux_user: fragmentor
pg_aux_user_password: bullfinch
pg_aux_database: fairmolecules
pg_copy_vol_size_g: 5
pg_copy_vol_storageclass: efs
pg_vol_size_g: 5
pg_vol_storageclass: gp2
pg_cpu_request: 4
pg_cpu_limit: 8
pg_mem_request: 2Gi
pg_mem_limit: 4Gi

Your fragmentation stages may require additional postgres configuration in order to function properly (which typically relates to working memory and cores/processes). If this is so then you can provide an 'additional' postgres configuration file and name this using the playbook's pg_extra_configuration_file variable.

You will need to set a few Kubernetes variables...

export K8S_AUTH_HOST=https://example.com
export K8S_AUTH_API_KEY=1234
export K8S_AUTH_VERIFY_SSL=no

Then run the playbook...

ansible-playbook site.yaml -e @parameters.yaml
[...]

Using a custom work volume

If you need to setup a custom PVC (which has to be ReadWriteMany) you can set one up, and if it's called work the playbooks will use it rather than deploy their own. Here's an example PV and PVC for a custom NFS work volume: -

---
kind: PersistentVolume
apiVersion: v1
metadata:
  name: fragmentor-work
spec:
  capacity:
    storage: 4Ti
  volumeMode: Filesystem
  claimRef:
    name: work
    namespace: fragmentor
  accessModes:
  - ReadWriteMany
  persistentVolumeReclaimPolicy: Retain
  nfs:
    path: /nfs/kubernetes-fragmentor/work
    server: 130.246.213.182

---
kind: PersistentVolumeClaim
apiVersion: v1
metadata:
  name: work
  namespace: fragmentor
spec:
  storageClassName: ""
  volumeName: fragmentor-work
  accessModes:
  - ReadWriteMany
  resources:
    requests:
      storage: 4Ti

Running a fragmentor play

the player Pod (implemented in and released from the fragmentor repository) provides a series of Ansible playbooks for each stage of fragmentation: -

• standardise
• fragment
• inchi
• extract
• combine

All of these playbooks are available in the player container in Kubernetes, launched by this repo's playbook. What this repository's playbook does is launch the player container (in a pre-existing Kubernetes Namespace) as a Job, mapping Ansible playbook parameters into the container prior to its execution. It sets an environment in the player that is used to select the play that is run.

To run a play you must set a set of play-specific parameters in the local file parameters.yaml. Once you've defined these you can run the player.

Start from a virtual environment: -

python -m venv venv

source venv/bin/activate
pip install --upgrade pip
pip install -r requirements.txt

As always, set a few key environment parameters: -

export K8S_AUTH_HOST=https://example.com
export K8S_AUTH_API_KEY=?????
export K8S_AUTH_VERIFY_SSL=no

export KUBECONFIG=~/.kube/config

For access to AWS S3 you will need to provide the following, with the AWS_ENDPOINT_URL required for non-AWS buckets: -

export AWS_ACCESS_KEY_ID=?????
export AWS_SECRET_ACCESS_KEY=?????
export AWS_DEFAULT_REGION=????
export AWS_ENDPOINT_URL=????

You name the play to run using our playbook's fp_play variable. In this example we're running the database reset play and setting the storage class to nfs: -

ansible-playbook site-player.yaml \
    -e fp_play=db-server-configure_create-database \
    -e fp_work_volume_storageclass=nfs

After displaying the contents of the parameter file, the KUBECONFIG file and the player container image details each play will ask you to confirm that you want to run the play before anything destructive happens.

As individual plays can take a considerable time to run the site-player playbook does not wait for the result - you need to inspect the player Pod yourself to check on the its progress.

The player playbooks here will prevent you from running another play while one is running.

Exposed parameter file content

Please be aware that when you rub a playbook the parameter file you provide to control the play (fragment, extract, etc.) will be exposed in the Ansible output log here and injected into the player container using a Kubernetes ConfigMap. Consequently, any 'sensitive' information that you put in a parameter file will be visible in the local log and to anyone who has access the the Kubernetes fragmentor Namespace used to run the plays.

Cheat-sheet

With a parameter.yaml file like the following in your project directory (which expects to find xchem/dsip data in your bucket) you should be able to run a sequence of plays.

The parameter filename is assumed - if you use a different filename you will need to add -e fp_parameter_file=myfile.yaml to the playbook examples below.

You will need to provide the name of the AWS S3 bucket that you're using to store RAW vendor data and extracted results. Here we're using the bucket im-fragnet but (as these names are global you wil need to replace it with the name of your bucket.

---
database_login_host: postgres
deployment: production
bucket: im-fragnet
runpath: /work
add_backup: no
vendor: xchem_dsip
version: v1
extracts:
- lib:
    vendor: xchem_dsip
    version: v1
    regenerate_index: yes
hardware:
  production:
    parallel_jobs: 360

• Reset fragmentation database

This must be done once, and only once, prior to running any fragmentation plays. It formats the database by adding key tables and seeds then with key records.

    ansible-playbook site-player.yaml \
        -e fp_play=db-server-configure_create-database

• Standardise

    ansible-playbook site-player.yaml -e fp_play=standardise

• Fragment

    ansible-playbook site-player.yaml -e fp_play=fragment

• InChi

    ansible-playbook site-player.yaml -e fp_play=inchi

• Extract (a dataset to graph CSV files)

    ansible-playbook site-player.yaml -e fp_play=extract

• Combine (multiple datasets into graph CSV files)

Using a slightly modified parameter file (shown below) you can then combine fragmented datasets.

---
database_login_host: postgres
deployment: production
bucket: im-fragnet
runpath: /work
add_backup: no
vendor: xchem_dsip
version: v1
combine:
- lib:
    path: extract/xchem_dsip/v1
    data_source: s3
    s3_bucket: im-fragnet
    s3_access_key: ?????
    s3_secret_key: ?????
    s3_region: ????
    s3_url: ????
- lib:
    path: extract/xchem_spot/v1
    data_source: s3
    s3_bucket: im-fragnet
    s3_access_key: ?????
    s3_secret_key: ?????
    s3_region: ????
    s3_url: ????
output_destination: s3
path_out: xchem_combi_alan_20201117
s3_out_access_key: ?????
s3_out_secret_key: ?????
s3_out_region: ?????
s3_out_url: ?????
hardware:
  production:
    parallel_jobs: 360

    ansible-playbook site-player.yaml -e fp_play=combine

A convenient player query playbook

If you don't have visual access to the cluster you can run the following playbook, which summarises the phase of the currently executing play. It will tell you if the current play is still running.

ansible-playbook site-player_query.yaml

It finishes with a summary message like this: -

TASK [player : Display query message] *****************************************
Wednesday 18 November 2020  13:17:54 +0000 (0:00:00.049)       0:00:07.401 ****
ok: [localhost] => {
    "msg": "The 'standardise' play is running"
}

Killing the player (not recommended)

If the player is failing, and you want to kill it, and the Job that launched it, you can run the kill-player playbook: -

ansible-playbook site-player_kill-player.yaml

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