From 1e8d8f2e1f6bdb6f8446d4bcb90f0213a06cb4f8 Mon Sep 17 00:00:00 2001 From: bruno-garbaccio Date: Fri, 21 Feb 2025 11:19:09 +0100 Subject: [PATCH 1/5] bionemo usecase Through a global case of drug discovery, the idea is to build several tutorials to showcase how to use NVIDIA NIM's and BioNeMo on OCI. This makes use of OKE and GPU's --- .../ai-infrastructure/bionemo/README.md | 51 +++ .../bionemo/alphafold2-oke/LICENSE | 35 ++ .../bionemo/alphafold2-oke/README.md | 153 +++++++++ .../bionemo/alphafold2-oke/alphafold2.ipynb | 307 ++++++++++++++++++ .../bionemo/alphafold2-oke/cloud-init | 5 + .../bionemo/alphafold2-oke/helm/.helmignore | 23 ++ .../bionemo/alphafold2-oke/helm/Chart.yaml | 6 + .../bionemo/alphafold2-oke/helm/README.md | 106 ++++++ .../alphafold2-oke/helm/requirements.txt | 100 ++++++ .../alphafold2-oke/helm/templates/NOTES.txt | 22 ++ .../helm/templates/_helpers.tpl | 72 ++++ .../helm/templates/deployment_alphafold2.yaml | 96 ++++++ .../alphafold2-oke/helm/templates/hpa.yaml | 28 ++ .../helm/templates/image-pull-secret.yaml | 9 + .../helm/templates/ingress.yaml | 61 ++++ .../alphafold2-oke/helm/templates/pv.yaml | 14 + .../alphafold2-oke/helm/templates/pvc.yaml | 16 + .../helm/templates/service.yaml | 30 ++ .../helm/templates/tests/test-connection.yaml | 15 + .../bionemo/alphafold2-oke/helm/values.yaml | 75 +++++ .../bionemo/alphafold2-oke/requirements.txt | 100 ++++++ 21 files changed, 1324 insertions(+) create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/LICENSE create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/alphafold2.ipynb create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/cloud-init create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/.helmignore create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/Chart.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/requirements.txt create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/NOTES.txt create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/_helpers.tpl create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/deployment_alphafold2.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/hpa.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/image-pull-secret.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/ingress.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pv.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pvc.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/service.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/tests/test-connection.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/values.yaml create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/requirements.txt diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md new file mode 100644 index 000000000..019f131eb --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md @@ -0,0 +1,51 @@ +# Using NVIDIA BioNeMo on Oracle Cloud Infrastructure (OCI) + +This repository showcases how to deploy NVIDIA NIM's from the BioNeMo suite on OCI at scale in order to tackle a practical problem of drug discovery. + +Reviewed: 21.02.2025 + +# Table of Contents + +1. [Use case overview](#use-case-overview) +2. [Objective](#objective) +3. [Protein Structure Prediction for DHFR Inhibitor Discovery](#protein-structure-prediction-for-dhfr-inhibitor-discovery) + +*More steps to follow soon* + +# Use case overview + +Dihydrofolate reductase (DHFR) is a crucial enzyme in cellular metabolism, playing a vital role in DNA synthesis and cell proliferation. DHFR catalyzes the NADPH-dependent reduction of dihydrofolate to tetrahydrofolate (THF), an essential cofactor for several one-carbon transfer reactions in purine and pyrimidine synthesis. This reaction is critical for maintaining the intracellular pool of THF, which is necessary for the de novo synthesis of purines, thymidylate, and certain amino acids. + +The importance of DHFR in DNA synthesis stems from its role in producing THF, which is required for the synthesis of nucleic acid precursors. Without sufficient THF, cells cannot efficiently produce the building blocks needed for DNA replication and cell division. This makes DHFR essential for rapidly dividing cells, such as cancer cells and bacteria. + +DHFR has become a common target for antimicrobial and anticancer drugs due to its critical role in cell proliferation. By inhibiting DHFR, these drugs deplete the THF pool within cells, leading to disruption of DNA synthesis, slowed cell proliferation, and eventually cell death. This mechanism of action is particularly effective against rapidly dividing cells, making DHFR inhibitors valuable in treating cancer and bacterial infections. + +Antifolate medications, which target DHFR, have been widely used in cancer treatment. For example, methotrexate is a well-known DHFR inhibitor used in cancer therapy and for treating rheumatoid arthritis. In antimicrobial applications, trimethoprim is a classic DHFR inhibitor used to combat bacterial infections. + +The effectiveness of DHFR as a drug target has led to ongoing research into developing new inhibitors with improved efficacy and the ability to overcome resistance mechanisms. This includes efforts to design compounds that can inhibit both wild-type and mutant forms of DHFR, potentially leading to antibiotics less prone to resistance development. + +# Objective + +To develop a novel inhibitor for dihydrofolate reductase (DHFR), we are using NVIDIA BioNeMo and other open-source tools. + +# [Protein Structure Prediction for DHFR Inhibitor Discovery](./alphafold2-oke/README.md) + +This steps makes use of the Alphafold2 NIM. The detailed explanation is availbale [here](./alphafold2-oke/README.md) + +# Useful links + +- [Build a Generative Protein Binder Design Pipeline](https://build.nvidia.com/nvidia/protein-binder-design-for-drug-discovery) +- [Protein structure prediction with Alphafold2 NIM](https://github.com/NVIDIA/bionemo-examples/blob/62aef816070399814e478234dc47eb2ccddfd1a0/examples/nims/alphafold2/AlphaFold2-NIM-example.ipynb) +- [Overview of Kubernetes Engine in OCI](https://docs.oracle.com/en-us/iaas/Content/ContEng/Concepts/contengoverview.htm) + +# Acknowledgments + +- **Authors** - Bruno Garbaccio (GPU Specialist), Wajahat Aziz (GPU Specialist leader) + +# License + +Copyright (c) 2024 Oracle and/or its affiliates. + +Licensed under the Universal Permissive License (UPL), Version 1.0. + +See [LICENSE](https://github.com/oracle-devrel/technology-engineering/blob/main/LICENSE) for more details. diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/LICENSE b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/LICENSE new file mode 100644 index 000000000..19acff418 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/LICENSE @@ -0,0 +1,35 @@ +#Copyright (c) 2024 Oracle and/or its affiliates. +# +#The Universal Permissive License (UPL), Version 1.0 +# +#Subject to the condition set forth below, permission is hereby granted to any +#person obtaining a copy of this software, associated documentation and/or data +#(collectively the "Software"), free of charge and under any and all copyright +#rights in the Software, and any and all patent rights owned or freely +#licensable by each licensor hereunder covering either (i) the unmodified +#Software as contributed to or provided by such licensor, or (ii) the Larger +#Works (as defined below), to deal in both +# +#(a) the Software, and +#(b) any piece of software and/or hardware listed in the lrgrwrks.txt file if +#one is included with the Software (each a "Larger Work" to which the Software +#is contributed by such licensors), +# +#without restriction, including without limitation the rights to copy, create +#derivative works of, display, perform, and distribute the Software and make, +#use, sell, offer for sale, import, export, have made, and have sold the +#Software and the Larger Work(s), and to sublicense the foregoing rights on +#either these or other terms. +# +#This license is subject to the following condition: +#The above copyright notice and either this complete permission notice or at +#a minimum a reference to the UPL must be included in all copies or +#substantial portions of the Software. +# +#THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +#IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +#FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +#AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +#LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +#OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +#SOFTWARE. diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md new file mode 100644 index 000000000..18cfbd0f4 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md @@ -0,0 +1,153 @@ +# Protein Structure Prediction for DHFR Inhibitor Discovery using NVIDIA NIM for Alphafold2 + +Reviewed: 21.02.2025 + +## Introduction +This tutorial demonstrates how to deploy [NVIDIA NIM for Alphafold2](https://docs.nvidia.com/nim/bionemo/alphafold2/latest/index.html) on Oracle Cloud Infrastructure Container Engine for Kubernetes (OKE) in order to do protein structure prediction. + +### Objectives +- Achieve a scalable deployment of NVIDIA NIM for Alphafold2 +- Get protein structure prediction from their amino acid sequences +- Visualise the protein structure with Pymol + +### Prerequisites +- Access to an Oracle Cloud Infrastructure (OCI) tenancy. + +- Access to shapes with NVIDIA GPU such as A10 GPUs (i.e., `VM.GPU.A10.1`). For more information on requests to increase the limit, see [Service Limits](https://docs.oracle.com/en-us/iaas/Content/General/Concepts/servicelimits.htm). + +- Access to NVIDIA NGC with valid personnal keys. This is required to use the container. For more information, see [Creating a NGC account and generating an API key](https://docs.nvidia.com/nim/bionemo/alphafold2/latest/prerequisites.html#ngc-nvidia-gpu-cloud-account). + +- Knowledge of basic terminology of Kubernetes and Helm. + +## Task 1: Deploy an OKE cluster +Create an OKE cluster from the "quick create" tab with node type `managed`. For more information, see [Using the Console to create a Cluster with Default Settings in the 'Quick Create' workflow](https://docs.oracle.com/en-us/iaas/Content/ContEng/Tasks/contengcreatingclusterusingoke_topic-Using_the_Console_to_create_a_Quick_Cluster_with_Default_Settings.htm). + +- Start by creating 1 node pool called `management` that will be used for default pods deployment (i.e., `VM.Standard.E4.Flex` with 5 OCPU and 80GB RAM) with the default image. + +- Once your cluster is up, create another node pool with 1 GPU node (i.e., `VM.GPU.A10.1`) called `NIM` with the default image with the GPU drivers (i.e., `Oracle-Linux-8.X-Gen2-GPU-XXXX.XX.XX`). + +> [!IMPORTANT] +> Make sure to increase the boot volume to 2.5TB and add the following [cloud-init](./cloud-init) script in **Show advanced options** and **Initialization script**. On the first deployment, Alphafold2 will download the models and database which take a lot of disk space. One can also upload their ssh public key in case access to the node is required. Note that in this case, a [bastion session](https://docs.oracle.com/en-us/iaas/Content/Bastion/Concepts/bastionoverview.htm) will be required to access the machine in a private subnet. + +## Task 2: Deploy the application using Helm in OCI Cloud Shell +To access OCI Cloud Shell, see [To access Cloud Shell via the Console](https://docs.oracle.com/en-us/iaas/Content/API/Concepts/cloudshellgettingstarted.htm#:~:text=Login%20to%20the%20Console.,the%20Cloud%20Shell%20was%20started.). + +1. You can find the Helm configuration in the folder [`helm`](./helm), where you can update `values.yaml`. There is 1 replica by default (can be more if the number of `VM.GPU.A10.1` increases) and `service.type` is set to `LoadBalancer` to create a flexible load balancer with a public IP in order to access the API endpoint of the container. +Upload the folder to your OCI Cloud Shell environment. For more information, see [To upload a file to Cloud Shell using the menu](https://docs.oracle.com/en-us/iaas/Content/API/Concepts/devcloudshellgettingstarted.htm#:~:text=To%20upload%20a%20file%20to%20Cloud%20Shell%20using%20the%20menu,click%20select%20from%20your%20computer.). + +2. Set your NGC key as Kubernetes secret +``` +kubectl create secret generic ngc-registry-secret --from-literal=NGC_REGISTRY_KEY= +``` + +3. Set an environment varible with your desired chart name +``` +export CHART_NAME= +``` + +4. Install Helm Chart: +> [!IMPORTANT] +> The first deployment will take a lot of time because the models need to be downloaded. Once they are cached, the download will no longer be necessary on thothese machine as long as `persistence.hostPath`remains the same. This also means that the values of `livenessProbe` and `readinessProbe` can be adjusted accordingly. Once the models are downloaded, the materialisation of the workspace can take up to 2h on a `VM.GPU.A10.1`, therefore the values might be set to `7200` after the initial deployment. +``` +cd helm +helm install "${CHART_NAME}" . --debug +``` + +5. Follow the container initialisation and get the logs if needed +```` +kubectl get pods +NAME READY STATUS RESTARTS AGE +alphafoldnim-protein-design-chart-alphafold2-xxxx-xxxx 1/1 Running 1 (121m ago) 165m + +# describe pod +kubectl describe pods alphafoldnim-protein-design-chart-alphafold2-xxxx-xxxx + +#get log +kubectl logs alphafoldnim-protein-design-chart-alphafold2-xxxx-xxxx --follow +```` + +6. Get the external IP of the load balancer: +``` +kubectl get svc +NAME TYPE CLUSTER-IP EXTERNAL-IP PORT(S) AGE +alphafoldnim-protein-design-chart-alphafold2 LoadBalancer 10.96.69.193 8081:30449/TCP 75m +``` + +## Task 3 (optional): Adapt the load balancer listener timeout +Because the requests can take a lot of time to be prcessed, it is possible one needs to increase the default [timeout set for the load balancer listeners](https://docs.oracle.com/en-us/iaas/Content/Balance/Reference/connectionreuse.htm). The default is 300s, to avoid issues it can be increased to 3600s (1 hour). + +## Task 4: Perform protein structure predictions +The protein structure predictions code can be found in [alphafold2.ipynb](./alphafold2.ipynb). One simple way to run this notebook is to spin up a small VM (i.e `VM.Standard.E4.Flex` with 2 OCPU and 16GB of RAM) in any public subnet, setup a python virtual environment, install the requirements and start the jupyter server there. A local alternative is also possible. The following describe the jupyter notebook setup: + +1. [Create](https://docs.oracle.com/en-us/iaas/Content/Compute/Tasks/launchinginstance.htm) a `VM.Standard.E4.Flex` with 2 OCPU and 16GB of RAM in any public subnet. Use the default OL8 image and provide a public key in order to ssh to it. + +2. Once ssh is up, ssh to it and install a python virtual environment. Use the following [requirements.txt](./requirements.txt) +``` +ssh opc@ + +# install miniconda +mkdir -p ~/miniconda3 +wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/miniconda3/miniconda.sh +bash ~/miniconda3/miniconda.sh -b -u -p ~/miniconda3 +rm ~/miniconda3/miniconda.sh + +# activate the new venv +source ~/miniconda3/bin/activate +conda create -n "nim" python=3.12 +conda activate nim + +# install the requirements +pip install -r requirements.txt +``` + +3. Open port 8000 on the machine +``` +# Open port 8000 on the machine for jupyter +sudo firewall-cmd --permanent --add-port=8000/tcp +sudo firewall-cmd --reload +``` + +4. Install Tmux and start the jupyter server +``` +# install tmux: +sudo yum install tmux -y + +# in a tmux shell: +source ~/miniconda3/bin/activate +conda activate nim +jupyter lab --port=8000 +``` + +5. Keep the output from the last command, it will be needed to connect to the notebook i.e `http://localhost:8000/lab?token=xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx` + +6. In another terminal window, create a local port forwarding: +``` +ssh -L 8000:localhost:8000 opc@ +``` + +7. In your web browser, connect to `http://localhost:8000/lab?token=xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx` + +8. Run [alphafold2.ipynb](./alphafold2.ipynb) + +## Task 5: Clean up the Deployment + +1. Once you have finished using NVIDIA NIM for Alphafold2, you should use helm to delete the deployment. +``` +$ helm list +NAME NAMESPACE REVISION UPDATED STATUS CHART APP VERSION +alphafoldnim default 1 2025-02-21 07:46:03.84342028 +0000 UTC deployed protein-design-chart-0.1.0 1.0.0 + +$ helm uninstall "${CHART_NAME}" --wait +``` + +# Acknowledgments + +- **Authors** - Bruno Garbaccio (GPU Specialist), Wajahat Aziz (GPU Specialist leader) + +# License + +Copyright (c) 2024 Oracle and/or its affiliates. + +Licensed under the Universal Permissive License (UPL), Version 1.0. + +See [LICENSE](https://github.com/oracle-devrel/technology-engineering/blob/main/LICENSE) for more details. \ No newline at end of file diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/alphafold2.ipynb b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/alphafold2.ipynb new file mode 100644 index 000000000..f1f70039e --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/alphafold2.ipynb @@ -0,0 +1,307 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "1f385659", + "metadata": {}, + "source": [ + "# Protein Structure Prediction with the AlphaFold2 NIM\n", + "\n", + "[reference notebook from NVIDIA](https://github.com/NVIDIA/bionemo-examples/blob/62aef816070399814e478234dc47eb2ccddfd1a0/examples/nims/alphafold2/AlphaFold2-NIM-example.ipynb)\n", + "\n", + "[documentation of AlphaFold2 and endpoints reference](https://docs.nvidia.com/nim/bionemo/alphafold2/latest/endpoints.html)\n", + "\n", + "This notebook assumes all requirements in `requirements.txt` are already installed on the client and the application is up and running in OCI. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a4947ddc-5e3c-4574-9b47-96f05478d2b6", + "metadata": {}, + "outputs": [], + "source": [ + "# import required packages\n", + "import py3Dmol\n", + "import ipywidgets as widgets\n", + "from IPython.display import display\n", + "from concurrent.futures import ThreadPoolExecutor\n", + "\n", + "import json\n", + "import os\n", + "import requests\n", + "from enum import StrEnum, Enum\n", + "from typing import Tuple, Dict, Any, List\n", + "from pathlib import Path\n", + "from Bio import SeqIO" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "130bb470-af43-4101-813d-822064a93381", + "metadata": {}, + "outputs": [], + "source": [ + "NVIDIA_API_KEY = os.getenv(\"NVIDIA_API_KEY\") or input(\"Paste Run Key: \")" + ] + }, + { + "cell_type": "markdown", + "id": "60efbc2b", + "metadata": {}, + "source": [ + "The input data comes in the form of amino acid sequences. We use https://www.uniprot.org/ to gather all proteins with name \"Dihydrofolate reductase\" and focus on the Human species." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c423bcfc", + "metadata": {}, + "outputs": [], + "source": [ + "# get data from UniProt with the following filters:\n", + "# protein_name = Dihydrofolate reductase\n", + "# organism_id = 9606 (Homo Sapiens)\n", + "!wget \"https://rest.uniprot.org/uniprotkb/stream?compressed=true&format=fasta&query=%28%28protein_name%3A%22Dihydrofolate+reductase%22%29+AND+%28organism_id%3A9606%29%29\" -O dataset.gz\n", + "!gzip -d dataset.gz" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7530ef01-03d6-41c6-99a5-733ac8977f02", + "metadata": {}, + "outputs": [], + "source": [ + "# Get the public IP of the application\n", + "AF2_NIM_HOST = 'http://:8081'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f6235a32-75f2-4ea8-83ea-fc7a194c44af", + "metadata": {}, + "outputs": [], + "source": [ + "# Create records\n", + "fasta_file = \"dataset\"\n", + "records = [rec for rec in SeqIO.parse(fasta_file, \"fasta\") if \"Isoform\" not in rec.description]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1a34a4e9-8b13-43cf-a345-eb89414ec53c", + "metadata": {}, + "outputs": [], + "source": [ + "str(records[0].seq)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5bc9f2cc-d55a-4d95-bb4d-73a32b44722d", + "metadata": {}, + "outputs": [], + "source": [ + "# check that the server is up and ready\n", + "response = requests.get(f'{AF2_NIM_HOST}/v1/health/ready')" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "41232430-5742-4c9e-9510-1bb893d69593", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "'{\"status\":\"ready\"}'" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "response.text" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "91ecd8f6-ba91-4358-8f16-5c80c6477aa6", + "metadata": {}, + "outputs": [], + "source": [ + "# function to run querries against the endpoint alphafold2/predict-structure-from-sequence. It also writes a file locally for each protein structure found.\n", + "def predict_structure(elt): \n", + " try: \n", + " print(elt.id.replace(\"|\",\"_\"))\n", + " protein = str(elt.seq)\n", + " af2_response = requests.post(\n", + " f'{AF2_NIM_HOST}/protein-structure/alphafold2/predict-structure-from-sequence',\n", + " json={\n", + " 'sequence': protein,\n", + " 'databases': ['uniref90', 'mgnify', 'small_bfd'],\n", + " 'msa_algorithm': 'jackhmmer',\n", + " 'e_value': 0.0001,\n", + " 'bit_score': -1, # -1 means to fallback to the e-value\n", + " 'msa_iterations': 1,\n", + " 'relax_prediction': True,\n", + " },timeout=None).json()\n", + " folded_protein = af2_response[0]\n", + " # [OPTIONAL STEP]: Write the structure coordinates to a file\n", + " filename = elt.id.replace(\"|\",\"_\")+\".pdb\"\n", + " with open(filename, 'w') as file:\n", + " file.write(folded_protein) \n", + " return {str(elt.id): folded_protein} \n", + " except Exception as e:\n", + " print('Request failed due to error:', e)\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2b315dfa-d0bd-4a46-8b01-96b0e189c574", + "metadata": {}, + "outputs": [], + "source": [ + "# sending 2 requests at once. Can be increased with the replica count. With A10's, a request can take 10-15mins\n", + "MAX_THREADS = 2\n", + "with ThreadPoolExecutor(max_workers=MAX_THREADS) as executor:\n", + " prot_dict = list(executor.map(predict_structure, records))" + ] + }, + { + "cell_type": "markdown", + "id": "faad2167", + "metadata": {}, + "source": [ + "At this stage, the protein structures are found and they can be visualised with Pymol" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3fca6a10-2d6e-4f2d-853e-141c9184edd0", + "metadata": {}, + "outputs": [], + "source": [ + "# replace with the correct file name\n", + "prot_file = \"FILE.pdb\"\n", + "with open(prot_file) as ifile:\n", + " system = \"\".join([x for x in ifile])" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "e6307d35-cbdf-4059-8fb5-ab2d00192685", + "metadata": {}, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
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3Dmol.js failed to load for some reason. Please check your browser console for error messages.

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\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "view = py3Dmol.view(width=1200, height=900)\n", + "view.addModelsAsFrames(system)\n", + "\n", + "# Set the style and color by B-factor (approximating colors for pLDDT scores)\n", + "view.zoomTo()\n", + "view.setStyle({'cartoon': {'colorscheme': {'prop': 'b', 'gradient': 'roygb', 'min': 40, 'max': 100}}})" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.9" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/cloud-init b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/cloud-init new file mode 100644 index 000000000..1a94461a2 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/cloud-init @@ -0,0 +1,5 @@ +#!/bin/bash +curl --fail -H "Authorization: Bearer Oracle" -L0 http://169.254.169.254/opc/v2/instance/metadata/oke_init_script | base64 --decode >/var/run/oke-init.sh +bash /var/run/oke-init.sh + +sudo /usr/libexec/oci-growfs -y diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/.helmignore b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/.helmignore new file mode 100644 index 000000000..0e8a0eb36 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/.helmignore @@ -0,0 +1,23 @@ +# Patterns to ignore when building packages. +# This supports shell glob matching, relative path matching, and +# negation (prefixed with !). Only one pattern per line. +.DS_Store +# Common VCS dirs +.git/ +.gitignore +.bzr/ +.bzrignore +.hg/ +.hgignore +.svn/ +# Common backup files +*.swp +*.bak +*.tmp +*.orig +*~ +# Various IDEs +.project +.idea/ +*.tmproj +.vscode/ diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/Chart.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/Chart.yaml new file mode 100644 index 000000000..0d7bf3831 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/Chart.yaml @@ -0,0 +1,6 @@ +apiVersion: v2 +name: protein-design-chart +description: A Helm chart for Protein Design NIM Workflow +type: application +version: 0.1.0 +appVersion: "1.0.0" diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md new file mode 100644 index 000000000..be1aecbcb --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md @@ -0,0 +1,106 @@ +# Deploy with Helm + +## Set up Dependencies +- [Docker](https://docs.docker.com/engine/install/ubuntu/) +- [NVIDIA Container Toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/install-guide.html) +- [Kubectl](https://kubernetes.io/docs/tasks/tools/install-kubectl-linux/) +- [Minikube](https://minikube.sigs.k8s.io/docs/start/?arch=%2Fmacos%2Farm64%2Fstable%2Fbinary+download) / Kubernetes cluster created using [kubeadm](https://kubernetes.io/docs/setup/production-environment/tools/kubeadm/install-kubeadm/) +- [Helm](https://helm.sh/docs/intro/install/) + +## Minikube Specific Configuration + +Start Minikube: +```bash +minikube start --driver docker --container-runtime docker --gpus all --cpus 8 +minikube addons enable nvidia-device-plugin +``` +Minikube has a limitation when dealing with symbolic links - symbolic links inside a minikube pod can not be created in a mounted path from the host using `minikube mount :`. + +Instead, you can copy over the data using `minikube cp /data/nim` command from your host SSD to minikube host. +in [Values.yaml](protein-design-chart/values.yaml), we define the minikube folder path that the PV is created under. + +Note, it is important to save the copied files under a [specific locations](https://minikube.sigs.k8s.io/docs/handbook/persistent_volumes/) on the minikube container to prevent data loss between reboots. + +Copying over a large number of files from your host machine to the minikube container will increase its volume size. You can modify the default path (`/var/lib/docker`) of the docker data dir to be under a dedicated mounted SSD. +To do so, first stop the docker service +```bash +sudo systemctl stop docker +``` +Edit (or create) `/etc/docker/daemon.json` and add a `data-root` entry: +```bash +{ . + . + . + "data-root": "/path/to/new/docker/data/directory" +} +``` +Copy the existing docker data to: +```bash +sudo rsync -avxP /var/lib/docker/ /path/to/new/docker/data/directory +``` +Start the docker service +```bash +sudo systemctl start docker +``` + +## Configure Cluster & Helm Deployment +Set your NGC key as a Kubernetes secret: +```bash +kubectl create secret generic ngc-registry-secret --from-literal=NGC_REGISTRY_KEY= +``` +Set an environment varible with your desired chart name +```bash +export CHART_NAME= +``` +Install Helm Chart: +```bash +cd protein-design-chart/ +helm install "${CHART_NAME}" . --debug +``` +Uninstall Helm Chart: +```bash +cd protein-design-chart/ +helm uninstall "${CHART_NAME}" --wait +``` +Test pod GPU Access: +```bash +kubectl run gpu-test1 --image=nvidia/cuda:12.6.2-base-ubuntu22.04 --restart=Never --command -- nvidia-smi +``` + +Set up port forwarding to make requests from your local machine to all the 4 services: +```bash +kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-alphafold2 8081:8081 & \ +kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-rfdiffusion 8082:8082 & \ +kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-proteinmpnn 8083:8083 & \ +kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-alphafold2multimer 8084:8084 +``` + +## Troubleshooting and Debugging Kubernetes Pods +List all pods: +```bash +kubectl get pods +``` + +Display detailed information about a specific pod: +```bash +kubectl describe pod +``` + +View the logs of a pod: +```bash +kubectl logs +``` + +Open an interactive shell in a pod's container: +```bash +kubectl exec -it -- bash +``` + +## Running the Blueprint With the Helm Deployment + +Note, due to the large size of the model files, a substantial `initialDelay` was set for the `livenessProbe` and `readinessProbe` in [each deployment](./templates/). This extended delay prevents premature pod termination, allowing sufficient time for the model files to load before the probes begin their checks. +You can adjust these values once the models are downloaded and cached in the PV. + +Before executing the notebook, ensure each pod's web server is actively listening and ready to handle incoming requests. Verify this by checking the [pod log output](#troubleshooting-and-debugging-kubernetes-pods). If you attempt to access a pod before it is fully operational, the port-forwarding command will terminate. In such case, you’ll need to execute `pkill -f "kubectl port-forward"` to stop any existing port-forwarding processes, then reinitiate the port-forwarding command as described [here](#configure-cluster--helm-deployment) + +Run the [protein-binder-design.ipynb](../src/protein-binder-design.ipynb) notebook diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/requirements.txt b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/requirements.txt new file mode 100644 index 000000000..f5663c43d --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/requirements.txt @@ -0,0 +1,100 @@ +anyio==4.8.0 +argon2-cffi==23.1.0 +argon2-cffi-bindings==21.2.0 +arrow==1.3.0 +asttokens==3.0.0 +async-lru==2.0.4 +attrs==25.1.0 +babel==2.17.0 +beautifulsoup4==4.13.1 +biopython==1.85 +bleach==6.2.0 +certifi==2025.1.31 +cffi==1.17.1 +charset-normalizer==3.4.1 +comm==0.2.2 +debugpy==1.8.12 +decorator==5.1.1 +defusedxml==0.7.1 +executing==2.2.0 +fastjsonschema==2.21.1 +fqdn==1.5.1 +h11==0.14.0 +httpcore==1.0.7 +httpx==0.28.1 +idna==3.10 +ipykernel==6.29.5 +ipython==8.32.0 +ipywidgets==8.1.5 +isoduration==20.11.0 +jedi==0.19.2 +Jinja2==3.1.5 +json5==0.10.0 +jsonpointer==3.0.0 +jsonschema==4.23.0 +jsonschema-specifications==2024.10.1 +jupyter==1.1.1 +jupyter-console==6.6.3 +jupyter-events==0.11.0 +jupyter-lsp==2.2.5 +jupyter_client==8.6.3 +jupyter_core==5.7.2 +jupyter_server==2.15.0 +jupyter_server_terminals==0.5.3 +jupyterlab==4.3.5 +jupyterlab_pygments==0.3.0 +jupyterlab_server==2.27.3 +jupyterlab_widgets==3.0.13 +MarkupSafe==3.0.2 +matplotlib-inline==0.1.7 +mistune==3.1.1 +nbclient==0.10.2 +nbconvert==7.16.6 +nbformat==5.10.4 +nest-asyncio==1.6.0 +notebook==7.3.2 +notebook_shim==0.2.4 +numpy==2.2.2 +overrides==7.7.0 +packaging==24.2 +pandocfilters==1.5.1 +parso==0.8.4 +pexpect==4.9.0 +platformdirs==4.3.6 +prometheus_client==0.21.1 +prompt_toolkit==3.0.50 +psutil==6.1.1 +ptyprocess==0.7.0 +pure_eval==0.2.3 +py3Dmol==2.4.2 +pycparser==2.22 +Pygments==2.19.1 +python-dateutil==2.9.0.post0 +python-json-logger==3.2.1 +PyYAML==6.0.2 +pyzmq==26.2.1 +referencing==0.36.2 +requests==2.32.3 +rfc3339-validator==0.1.4 +rfc3986-validator==0.1.1 +rpds-py==0.22.3 +Send2Trash==1.8.3 +setuptools==75.8.0 +six==1.17.0 +sniffio==1.3.1 +soupsieve==2.6 +stack-data==0.6.3 +terminado==0.18.1 +tinycss2==1.4.0 +tornado==6.4.2 +traitlets==5.14.3 +types-python-dateutil==2.9.0.20241206 +typing_extensions==4.12.2 +uri-template==1.3.0 +urllib3==2.3.0 +wcwidth==0.2.13 +webcolors==24.11.1 +webencodings==0.5.1 +websocket-client==1.8.0 +wheel==0.45.1 +widgetsnbextension==4.0.13 diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/NOTES.txt b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/NOTES.txt new file mode 100644 index 000000000..49c20b13b --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/NOTES.txt @@ -0,0 +1,22 @@ +1. Get the application URL by running these commands: +{{- if .Values.ingress.enabled }} +{{- range $host := .Values.ingress.hosts }} + {{- range .paths }} + http{{ if $.Values.ingress.tls }}s{{ end }}://{{ $host.host }}{{ .path }} + {{- end }} +{{- end }} +{{- else if contains "NodePort" .Values.service.type }} + export NODE_PORT=$(kubectl get --namespace {{ .Release.Namespace }} -o jsonpath="{.spec.ports[0].nodePort}" services {{ include "protein-design-chart.fullname" . }}) + export NODE_IP=$(kubectl get nodes --namespace {{ .Release.Namespace }} -o jsonpath="{.items[0].status.addresses[0].address}") + echo http://$NODE_IP:$NODE_PORT +{{- else if contains "LoadBalancer" .Values.service.type }} + NOTE: It may take a few minutes for the LoadBalancer IP to be available. + You can watch the status of by running 'kubectl get --namespace {{ .Release.Namespace }} svc -w {{ include "protein-design-chart.fullname" . }}' + export SERVICE_IP=$(kubectl get svc --namespace {{ .Release.Namespace }} {{ include "protein-design-chart.fullname" . }} --template "{{"{{ range (index .status.loadBalancer.ingress 0) }}{{.}}{{ end }}"}}") + echo http://$SERVICE_IP:{{ .Values.service.port }} +{{- else if contains "ClusterIP" .Values.service.type }} + export POD_NAME=$(kubectl get pods --namespace {{ .Release.Namespace }} -l "app.kubernetes.io/name={{ include "protein-design-chart.name" . }},app.kubernetes.io/instance={{ .Release.Name }}" -o jsonpath="{.items[0].metadata.name}") + export CONTAINER_PORT=$(kubectl get pod --namespace {{ .Release.Namespace }} $POD_NAME -o jsonpath="{.spec.containers[0].ports[0].containerPort}") + echo "Visit http://127.0.0.1:8080 to use your application" + kubectl --namespace {{ .Release.Namespace }} port-forward $POD_NAME 8080:$CONTAINER_PORT +{{- end }} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/_helpers.tpl b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/_helpers.tpl new file mode 100644 index 000000000..f82c44a4d --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/_helpers.tpl @@ -0,0 +1,72 @@ +{{/* +Expand the name of the chart. +*/}} +{{- define "protein-design-chart.name" -}} +{{- default .Chart.Name .Values.nameOverride | trunc 63 | trimSuffix "-" }} +{{- end }} + +{{/* +Create a default fully qualified app name. +We truncate at 63 chars because some Kubernetes name fields are limited to this (by the DNS naming spec). +If release name contains chart name it will be used as a full name. +*/}} +{{- define "protein-design-chart.fullname" -}} +{{- if .Values.fullnameOverride }} +{{- .Values.fullnameOverride | trunc 63 | trimSuffix "-" }} +{{- else }} +{{- $name := default .Chart.Name .Values.nameOverride }} +{{- if contains $name .Release.Name }} +{{- .Release.Name | trunc 63 | trimSuffix "-" }} +{{- else }} +{{- printf "%s-%s" .Release.Name $name | trunc 63 | trimSuffix "-" }} +{{- end }} +{{- end }} +{{- end }} + +{{/* +Create chart name and version as used by the chart label. +*/}} +{{- define "protein-design-chart.chart" -}} +{{- printf "%s-%s" .Chart.Name .Chart.Version | replace "+" "_" | trunc 63 | trimSuffix "-" }} +{{- end }} + +{{/* +Common labels +*/}} +{{- define "protein-design-chart.labels" -}} +helm.sh/chart: {{ include "protein-design-chart.chart" . }} +{{ include "protein-design-chart.selectorLabels" . }} +{{- if .Chart.AppVersion }} +app.kubernetes.io/version: {{ .Chart.AppVersion | quote }} +{{- end }} +app.kubernetes.io/managed-by: {{ .Release.Service }} +{{- end }} + +{{/* +Selector labels +*/}} +{{- define "protein-design-chart.selectorLabels" -}} +app.kubernetes.io/name: {{ include "protein-design-chart.name" . }} +app.kubernetes.io/instance: {{ .Release.Name }} +{{- end }} + + +{{/* +Create secret to access docker registry +*/}} +{{- define "imagePullSecret" -}} +{{- $registry := .Values.imagePullSecret.registry -}} +{{- $secretName := .Values.imagePullSecret.secretName -}} +{{- $secretKey := .Values.imagePullSecret.secretKey -}} +{{- $secretNamespace := .Release.Namespace -}} + +{{- $secret := lookup "v1" "Secret" $secretNamespace $secretName -}} +{{- if $secret -}} + {{- $password := index $secret.data $secretKey | b64dec -}} + {{- $auth := printf "%s:%s" .Values.imagePullSecret.username $password | b64enc -}} + {{- printf "{\"auths\":{\"%s\":{\"auth\":\"%s\"}}}" $registry $auth | b64enc -}} +{{- else -}} + {{- fail (printf "Secret %s not found in namespace %s" $secretName $secretNamespace) -}} +{{- end -}} +{{- end -}} + diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/deployment_alphafold2.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/deployment_alphafold2.yaml new file mode 100644 index 000000000..cd4feb476 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/deployment_alphafold2.yaml @@ -0,0 +1,96 @@ +apiVersion: apps/v1 +kind: Deployment +metadata: + name: {{ include "protein-design-chart.fullname" . }}-alphafold2 + labels: + {{- include "protein-design-chart.labels" . | nindent 4 }} + app.kubernetes.io/component: alphafold2 +spec: + {{- if not .Values.autoscaling.enabled }} + replicas: {{ .Values.replicaCount }} + {{- end }} + selector: + matchLabels: + {{- include "protein-design-chart.selectorLabels" . | nindent 6 }} + app.kubernetes.io/component: alphafold2 + template: + metadata: + {{- with .Values.podAnnotations }} + annotations: + {{- toYaml . | nindent 8 }} + {{- end }} + labels: + {{- include "protein-design-chart.selectorLabels" . | nindent 8 }} + app.kubernetes.io/component: alphafold2 + spec: + {{- if .Values.imagePullSecret }} + imagePullSecrets: + - name: {{ .Values.imagePullSecret.name }} + {{- end }} + securityContext: + {{- toYaml .Values.podSecurityContext | nindent 8 }} + initContainers: + - name: volume-permissions + image: busybox:1.31.1 + command: + - sh + - -c + - | + mkdir -p {{ .Values.alphafold2.cacheFolder | quote }} && + chmod -R 777 {{ .Values.alphafold2.cacheFolder | quote }} + volumeMounts: + - name: af2-pv1 + mountPath: {{ .Values.alphafold2.cacheFolder | quote }} + securityContext: + runAsUser: 0 + containers: + - name: {{ .Values.alphafold2.containerName }} + securityContext: + {{- toYaml .Values.securityContext | nindent 12 }} + image: "{{ .Values.alphafold2.repository }}:{{ .Values.alphafold2.tag | default .Chart.AppVersion }}" + imagePullPolicy: {{ .Values.alphafold2.pullPolicy }} + env: + - name: NGC_API_KEY + valueFrom: + secretKeyRef: + name: {{ .Values.imagePullSecret.secretName }} + key: {{ .Values.imagePullSecret.secretKey }} + - name: NIM_CACHE_PATH + value: {{ .Values.alphafold2.cacheFolder | quote }} + - name: NIM_HTTP_API_PORT + value: {{ .Values.alphafold2.containerPort | quote }} + volumeMounts: + - mountPath : {{ .Values.alphafold2.cacheFolder | quote }} + name: af2-pv1 + ports: + - name: http + containerPort: {{ .Values.alphafold2.containerPort }} + protocol: TCP + livenessProbe: + initialDelaySeconds: 21600 + httpGet: + path: /v1/health/live + port: {{ .Values.alphafold2.containerPort }} + readinessProbe: + initialDelaySeconds: 21600 + httpGet: + path: /v1/health/ready + port: {{ .Values.alphafold2.containerPort }} + resources: + {{- toYaml .Values.resources | nindent 12 }} + volumes: + - name: af2-pv1 + persistentVolumeClaim: + claimName: protein-design-shared-vol + {{- with .Values.nodeSelector }} + nodeSelector: + {{- toYaml . | nindent 8 }} + {{- end }} + {{- with .Values.affinity }} + affinity: + {{- toYaml . | nindent 8 }} + {{- end }} + {{- with .Values.tolerations }} + tolerations: + {{- toYaml . | nindent 8 }} + {{- end }} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/hpa.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/hpa.yaml new file mode 100644 index 000000000..8bcc6c814 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/hpa.yaml @@ -0,0 +1,28 @@ +{{- if .Values.autoscaling.enabled }} +apiVersion: autoscaling/v2beta1 +kind: HorizontalPodAutoscaler +metadata: + name: {{ include "protein-design-chart.fullname" . }} + labels: + {{- include "protein-design-chart.labels" . | nindent 4 }} +spec: + scaleTargetRef: + apiVersion: apps/v1 + kind: Deployment + name: {{ include "protein-design-chart.fullname" . }} + minReplicas: {{ .Values.autoscaling.minReplicas }} + maxReplicas: {{ .Values.autoscaling.maxReplicas }} + metrics: + {{- if .Values.autoscaling.targetCPUUtilizationPercentage }} + - type: Resource + resource: + name: cpu + targetAverageUtilization: {{ .Values.autoscaling.targetCPUUtilizationPercentage }} + {{- end }} + {{- if .Values.autoscaling.targetMemoryUtilizationPercentage }} + - type: Resource + resource: + name: memory + targetAverageUtilization: {{ .Values.autoscaling.targetMemoryUtilizationPercentage }} + {{- end }} +{{- end }} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/image-pull-secret.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/image-pull-secret.yaml new file mode 100644 index 000000000..e1ffd6533 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/image-pull-secret.yaml @@ -0,0 +1,9 @@ +{{ if and .Values.imagePullSecret.name .Values.imagePullSecret.create -}} +apiVersion: v1 +kind: Secret +metadata: + name: {{ .Values.imagePullSecret.name }} +type: kubernetes.io/dockerconfigjson +data: + .dockerconfigjson: {{ template "imagePullSecret" . }} +{{- end }} \ No newline at end of file diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/ingress.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/ingress.yaml new file mode 100644 index 000000000..f829aa0d8 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/ingress.yaml @@ -0,0 +1,61 @@ +{{- if .Values.ingress.enabled -}} +{{- $fullName := include "protein-design-chart.fullname" . -}} +{{- $svcPort := .Values.service.port -}} +{{- if and .Values.ingress.className (not (semverCompare ">=1.18-0" .Capabilities.KubeVersion.GitVersion)) }} + {{- if not (hasKey .Values.ingress.annotations "kubernetes.io/ingress.class") }} + {{- $_ := set .Values.ingress.annotations "kubernetes.io/ingress.class" .Values.ingress.className}} + {{- end }} +{{- end }} +{{- if semverCompare ">=1.19-0" .Capabilities.KubeVersion.GitVersion -}} +apiVersion: networking.k8s.io/v1 +{{- else if semverCompare ">=1.14-0" .Capabilities.KubeVersion.GitVersion -}} +apiVersion: networking.k8s.io/v1beta1 +{{- else -}} +apiVersion: extensions/v1beta1 +{{- end }} +kind: Ingress +metadata: + name: {{ $fullName }} + labels: + {{- include "protein-design-chart.labels" . | nindent 4 }} + {{- with .Values.ingress.annotations }} + annotations: + {{- toYaml . | nindent 4 }} + {{- end }} +spec: + {{- if and .Values.ingress.className (semverCompare ">=1.18-0" .Capabilities.KubeVersion.GitVersion) }} + ingressClassName: {{ .Values.ingress.className }} + {{- end }} + {{- if .Values.ingress.tls }} + tls: + {{- range .Values.ingress.tls }} + - hosts: + {{- range .hosts }} + - {{ . | quote }} + {{- end }} + secretName: {{ .secretName }} + {{- end }} + {{- end }} + rules: + {{- range .Values.ingress.hosts }} + - host: {{ .host | quote }} + http: + paths: + {{- range .paths }} + - path: {{ .path }} + {{- if and .pathType (semverCompare ">=1.18-0" $.Capabilities.KubeVersion.GitVersion) }} + pathType: {{ .pathType }} + {{- end }} + backend: + {{- if semverCompare ">=1.19-0" $.Capabilities.KubeVersion.GitVersion }} + service: + name: {{ $fullName }} + port: + number: {{ $svcPort }} + {{- else }} + serviceName: {{ $fullName }} + servicePort: {{ $svcPort }} + {{- end }} + {{- end }} + {{- end }} +{{- end }} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pv.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pv.yaml new file mode 100644 index 000000000..069f1f2bf --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pv.yaml @@ -0,0 +1,14 @@ +apiVersion: v1 +kind: PersistentVolume +metadata: + name: pv1 + labels: + {{- include "protein-design-chart.labels" . | nindent 4 }} +spec: + capacity: + storage: {{ .Values.persistence.size | quote }} + accessModes: + - {{ .Values.persistence.accessMode | quote }} + storageClassName: {{ .Values.persistence.storageClass }} + hostPath: + path: {{ .Values.persistence.hostPath | quote }} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pvc.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pvc.yaml new file mode 100644 index 000000000..9c28b606c --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/pvc.yaml @@ -0,0 +1,16 @@ +{{- if and .Values.persistence.enabled (not .Values.persistence.existingClaim) }} +apiVersion: v1 +kind: PersistentVolumeClaim +metadata: + name: protein-design-shared-vol + labels: + {{- include "protein-design-chart.labels" . | nindent 4 }} +spec: + volumeName: pv1 + accessModes: + - {{ .Values.persistence.accessMode | quote }} + storageClassName: {{ .Values.persistence.storageClass }} + resources: + requests: + storage: {{ .Values.persistence.size | quote }} +{{- end }} diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/service.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/service.yaml new file mode 100644 index 000000000..c51f9f5cb --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/service.yaml @@ -0,0 +1,30 @@ +{{- $fullName := include "protein-design-chart.fullname" . -}} +{{- $labels := include "protein-design-chart.labels" . -}} +{{- $selectorLabels := include "protein-design-chart.selectorLabels" . -}} + +{{- $services := list "alphafold2" -}} + +{{- range $serviceName := $services }} +--- +apiVersion: v1 +kind: Service +metadata: + name: {{ $fullName }}-{{ $serviceName }} + labels: + {{- $labels | nindent 4 }} + annotations: + oci.oraclecloud.com/load-balancer-type: "lb" + service.beta.kubernetes.io/oci-load-balancer-shape: "flexible" + service.beta.kubernetes.io/oci-load-balancer-shape-flex-min: "10" + service.beta.kubernetes.io/oci-load-balancer-shape-flex-max: "100" +spec: + type: {{ $.Values.service.type }} + ports: + - port: {{ index $.Values $serviceName "servicePort" }} + targetPort: {{ index $.Values $serviceName "containerPort" }} + protocol: TCP + name: "{{ $serviceName }}-port" + selector: + {{- $selectorLabels | nindent 4 }} + app.kubernetes.io/component: {{ $serviceName }} +{{- end }} \ No newline at end of file diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/tests/test-connection.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/tests/test-connection.yaml new file mode 100644 index 000000000..1ce387ba6 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/templates/tests/test-connection.yaml @@ -0,0 +1,15 @@ +apiVersion: v1 +kind: Pod +metadata: + name: "{{ include "protein-design-chart.fullname" . }}-test-connection" + labels: + {{- include "protein-design-chart.labels" . | nindent 4 }} + annotations: + "helm.sh/hook": test +spec: + containers: + - name: wget + image: busybox + command: ['wget'] + args: ['{{ include "protein-design-chart.fullname" . }}:{{ .Values.service.port }}'] + restartPolicy: Never diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/values.yaml b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/values.yaml new file mode 100644 index 000000000..a1845cde2 --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/values.yaml @@ -0,0 +1,75 @@ +# Default values for protein-design-chart. + +replicaCount: 1 + +alphafold2: + containerName: alphafold2 + containerPort: 8000 + repository: nvcr.io/nim/deepmind/alphafold2 + tag: "2.1" + pullPolicy: Always + cacheFolder: /opt/nim/.cache + servicePort: 8081 + +imagePullSecret: + registry: "nvcr.io" + name: "ngc-secret-protein-design" + create: true + username: '$oauthtoken' + secretName: ngc-registry-secret + secretKey: NGC_REGISTRY_KEY + +service: + type: LoadBalancer + +nameOverride: "" +fullnameOverride: "" + +podAnnotations: {} + +podSecurityContext: {} + +securityContext: {} + +ingress: + enabled: false + className: "" + annotations: {} + hosts: + - host: chart-example.local + paths: + - path: / + pathType: ImplementationSpecific + tls: [] + + +resources: + # We usually recommend not to specify default resources and to leave this as a conscious + # choice for the user. This also increases chances charts run on environments with little + # resources, such as Minikube. If you do want to specify resources, uncomment the following + # lines, adjust them as necessary, and remove the curly braces after 'resources:'. + limits: + nvidia.com/gpu: 1 + requests: + nvidia.com/gpu: 1 + +autoscaling: + enabled: false + minReplicas: 1 + maxReplicas: 100 + targetCPUUtilizationPercentage: 80 + +persistence: + enabled: true + existingClaim: "" + storageClass: standard + accessMode: ReadWriteMany + hostPath: /data/nim + size: 2Ti + +nodeSelector: {} + +tolerations: [] + +affinity: {} + diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/requirements.txt b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/requirements.txt new file mode 100644 index 000000000..f5663c43d --- /dev/null +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/requirements.txt @@ -0,0 +1,100 @@ +anyio==4.8.0 +argon2-cffi==23.1.0 +argon2-cffi-bindings==21.2.0 +arrow==1.3.0 +asttokens==3.0.0 +async-lru==2.0.4 +attrs==25.1.0 +babel==2.17.0 +beautifulsoup4==4.13.1 +biopython==1.85 +bleach==6.2.0 +certifi==2025.1.31 +cffi==1.17.1 +charset-normalizer==3.4.1 +comm==0.2.2 +debugpy==1.8.12 +decorator==5.1.1 +defusedxml==0.7.1 +executing==2.2.0 +fastjsonschema==2.21.1 +fqdn==1.5.1 +h11==0.14.0 +httpcore==1.0.7 +httpx==0.28.1 +idna==3.10 +ipykernel==6.29.5 +ipython==8.32.0 +ipywidgets==8.1.5 +isoduration==20.11.0 +jedi==0.19.2 +Jinja2==3.1.5 +json5==0.10.0 +jsonpointer==3.0.0 +jsonschema==4.23.0 +jsonschema-specifications==2024.10.1 +jupyter==1.1.1 +jupyter-console==6.6.3 +jupyter-events==0.11.0 +jupyter-lsp==2.2.5 +jupyter_client==8.6.3 +jupyter_core==5.7.2 +jupyter_server==2.15.0 +jupyter_server_terminals==0.5.3 +jupyterlab==4.3.5 +jupyterlab_pygments==0.3.0 +jupyterlab_server==2.27.3 +jupyterlab_widgets==3.0.13 +MarkupSafe==3.0.2 +matplotlib-inline==0.1.7 +mistune==3.1.1 +nbclient==0.10.2 +nbconvert==7.16.6 +nbformat==5.10.4 +nest-asyncio==1.6.0 +notebook==7.3.2 +notebook_shim==0.2.4 +numpy==2.2.2 +overrides==7.7.0 +packaging==24.2 +pandocfilters==1.5.1 +parso==0.8.4 +pexpect==4.9.0 +platformdirs==4.3.6 +prometheus_client==0.21.1 +prompt_toolkit==3.0.50 +psutil==6.1.1 +ptyprocess==0.7.0 +pure_eval==0.2.3 +py3Dmol==2.4.2 +pycparser==2.22 +Pygments==2.19.1 +python-dateutil==2.9.0.post0 +python-json-logger==3.2.1 +PyYAML==6.0.2 +pyzmq==26.2.1 +referencing==0.36.2 +requests==2.32.3 +rfc3339-validator==0.1.4 +rfc3986-validator==0.1.1 +rpds-py==0.22.3 +Send2Trash==1.8.3 +setuptools==75.8.0 +six==1.17.0 +sniffio==1.3.1 +soupsieve==2.6 +stack-data==0.6.3 +terminado==0.18.1 +tinycss2==1.4.0 +tornado==6.4.2 +traitlets==5.14.3 +types-python-dateutil==2.9.0.20241206 +typing_extensions==4.12.2 +uri-template==1.3.0 +urllib3==2.3.0 +wcwidth==0.2.13 +webcolors==24.11.1 +webencodings==0.5.1 +websocket-client==1.8.0 +wheel==0.45.1 +widgetsnbextension==4.0.13 From decee2800c18387e20dd0a99d992a181157f8428 Mon Sep 17 00:00:00 2001 From: bruno-garbaccio Date: Fri, 21 Feb 2025 11:24:48 +0100 Subject: [PATCH 2/5] adding protein structure visualisation --- .../bionemo/alphafold2-oke/README.md | 2 +- .../alphafold2-oke/protein_image_pymol.png | Bin 0 -> 322511 bytes 2 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/protein_image_pymol.png diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md index 18cfbd0f4..1920a274e 100644 --- a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md @@ -1,5 +1,5 @@ # Protein Structure Prediction for DHFR Inhibitor Discovery using NVIDIA NIM for Alphafold2 - +![protein structure visualisation after Alphafold2 prediction](./protein_image_pymol.png) Reviewed: 21.02.2025 ## 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zNS)Wd_P}eY!JKBZZT&g?h(vs`SHuU%%x-kFA@>BHy0KK}2)w6N*~rNCadhVLO1k(pRQOgHy%lf zzj5-|n+0;=Qe1yQaB)#H`-Er`=oCsm(pOvPKYsi@p#_WmAKHVgPo7J9tfQVI+r5BX b=sg4L-)` Date: Fri, 21 Feb 2025 11:25:28 +0100 Subject: [PATCH 3/5] rev syntax Readme --- .../ai-infrastructure/bionemo/alphafold2-oke/README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md index 1920a274e..d8d2bea83 100644 --- a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/README.md @@ -1,5 +1,6 @@ # Protein Structure Prediction for DHFR Inhibitor Discovery using NVIDIA NIM for Alphafold2 ![protein structure visualisation after Alphafold2 prediction](./protein_image_pymol.png) + Reviewed: 21.02.2025 ## Introduction From 83ea08635f2f5da6dbcd6b3a15d43f050076788e Mon Sep 17 00:00:00 2001 From: Bruno Garbaccio Date: Fri, 21 Feb 2025 11:52:25 +0100 Subject: [PATCH 4/5] Update README.md --- .../ai-infra-gpu/ai-infrastructure/bionemo/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md index 019f131eb..736614a78 100644 --- a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md +++ b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/README.md @@ -30,7 +30,7 @@ To develop a novel inhibitor for dihydrofolate reductase (DHFR), we are using NV # [Protein Structure Prediction for DHFR Inhibitor Discovery](./alphafold2-oke/README.md) -This steps makes use of the Alphafold2 NIM. The detailed explanation is availbale [here](./alphafold2-oke/README.md) +This step makes use of the Alphafold2 NIM. The detailed explanation is availbale [here](./alphafold2-oke/README.md) # Useful links From 50f70c135c27267af020f6f5b0c6957c34654570 Mon Sep 17 00:00:00 2001 From: bruno-garbaccio Date: Fri, 21 Feb 2025 13:52:53 +0100 Subject: [PATCH 5/5] Delete README.md --- .../bionemo/alphafold2-oke/helm/README.md | 106 ------------------ 1 file changed, 106 deletions(-) delete mode 100644 cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md diff --git a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md b/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md deleted file mode 100644 index be1aecbcb..000000000 --- a/cloud-infrastructure/ai-infra-gpu/ai-infrastructure/bionemo/alphafold2-oke/helm/README.md +++ /dev/null @@ -1,106 +0,0 @@ -# Deploy with Helm - -## Set up Dependencies -- [Docker](https://docs.docker.com/engine/install/ubuntu/) -- [NVIDIA Container Toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/install-guide.html) -- [Kubectl](https://kubernetes.io/docs/tasks/tools/install-kubectl-linux/) -- [Minikube](https://minikube.sigs.k8s.io/docs/start/?arch=%2Fmacos%2Farm64%2Fstable%2Fbinary+download) / Kubernetes cluster created using [kubeadm](https://kubernetes.io/docs/setup/production-environment/tools/kubeadm/install-kubeadm/) -- [Helm](https://helm.sh/docs/intro/install/) - -## Minikube Specific Configuration - -Start Minikube: -```bash -minikube start --driver docker --container-runtime docker --gpus all --cpus 8 -minikube addons enable nvidia-device-plugin -``` -Minikube has a limitation when dealing with symbolic links - symbolic links inside a minikube pod can not be created in a mounted path from the host using `minikube mount :`. - -Instead, you can copy over the data using `minikube cp /data/nim` command from your host SSD to minikube host. -in [Values.yaml](protein-design-chart/values.yaml), we define the minikube folder path that the PV is created under. - -Note, it is important to save the copied files under a [specific locations](https://minikube.sigs.k8s.io/docs/handbook/persistent_volumes/) on the minikube container to prevent data loss between reboots. - -Copying over a large number of files from your host machine to the minikube container will increase its volume size. You can modify the default path (`/var/lib/docker`) of the docker data dir to be under a dedicated mounted SSD. -To do so, first stop the docker service -```bash -sudo systemctl stop docker -``` -Edit (or create) `/etc/docker/daemon.json` and add a `data-root` entry: -```bash -{ . - . - . - "data-root": "/path/to/new/docker/data/directory" -} -``` -Copy the existing docker data to: -```bash -sudo rsync -avxP /var/lib/docker/ /path/to/new/docker/data/directory -``` -Start the docker service -```bash -sudo systemctl start docker -``` - -## Configure Cluster & Helm Deployment -Set your NGC key as a Kubernetes secret: -```bash -kubectl create secret generic ngc-registry-secret --from-literal=NGC_REGISTRY_KEY= -``` -Set an environment varible with your desired chart name -```bash -export CHART_NAME= -``` -Install Helm Chart: -```bash -cd protein-design-chart/ -helm install "${CHART_NAME}" . --debug -``` -Uninstall Helm Chart: -```bash -cd protein-design-chart/ -helm uninstall "${CHART_NAME}" --wait -``` -Test pod GPU Access: -```bash -kubectl run gpu-test1 --image=nvidia/cuda:12.6.2-base-ubuntu22.04 --restart=Never --command -- nvidia-smi -``` - -Set up port forwarding to make requests from your local machine to all the 4 services: -```bash -kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-alphafold2 8081:8081 & \ -kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-rfdiffusion 8082:8082 & \ -kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-proteinmpnn 8083:8083 & \ -kubectl port-forward service/"${CHART_NAME}"-protein-design-chart-alphafold2multimer 8084:8084 -``` - -## Troubleshooting and Debugging Kubernetes Pods -List all pods: -```bash -kubectl get pods -``` - -Display detailed information about a specific pod: -```bash -kubectl describe pod -``` - -View the logs of a pod: -```bash -kubectl logs -``` - -Open an interactive shell in a pod's container: -```bash -kubectl exec -it -- bash -``` - -## Running the Blueprint With the Helm Deployment - -Note, due to the large size of the model files, a substantial `initialDelay` was set for the `livenessProbe` and `readinessProbe` in [each deployment](./templates/). This extended delay prevents premature pod termination, allowing sufficient time for the model files to load before the probes begin their checks. -You can adjust these values once the models are downloaded and cached in the PV. - -Before executing the notebook, ensure each pod's web server is actively listening and ready to handle incoming requests. Verify this by checking the [pod log output](#troubleshooting-and-debugging-kubernetes-pods). If you attempt to access a pod before it is fully operational, the port-forwarding command will terminate. In such case, you’ll need to execute `pkill -f "kubectl port-forward"` to stop any existing port-forwarding processes, then reinitiate the port-forwarding command as described [here](#configure-cluster--helm-deployment) - -Run the [protein-binder-design.ipynb](../src/protein-binder-design.ipynb) notebook