alphafold2: README.rst annotate

annotate README.rst @ 8:ca90d17ff51b draft

"planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e"

author	galaxy-australia
date	Fri, 19 Aug 2022 00:29:16 +0000
parents	eb085b3dbaf8
children	81d1ef460bb3

rev	line source
1 6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	1 Alphafold compute setup
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	2 =======================
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	3
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	4 Overview
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	5 --------
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	6
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	7 Alphafold requires a customised compute environment to run. The machine
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	8 needs a GPU, and access to a 2.2 Tb reference data store.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	9
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	10 This document is designed to provide details on the compute environment
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	11 required for Alphafold operation, and the Galaxy job destination
8 ca90d17ff51b "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e" galaxy-australia parents: 7 diff changeset	12 settings to run the wrapper. We strongly suggest reading this entire document
ca90d17ff51b "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e" galaxy-australia parents: 7 diff changeset	13 to ensure that your setup is compatible with the hardware that you are
ca90d17ff51b "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e" galaxy-australia parents: 7 diff changeset	14 deploying to.
1 6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	15
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	16 For full details on Alphafold requirements, see
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	17 https://github.com/deepmind/alphafold.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	18
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	19 HARDWARE
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	20 ~~~~~~~~
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	21
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	22 The machine is recommended to have the following specs: - 12 cores - 80
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	23 Gb RAM - 2.5 Tb storage - A fast Nvidia GPU.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	24
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	25 As a minimum, the Nvidia GPU must have 8Gb RAM. It also requires
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	26 unified memory to be switched on. Unified memory is usually enabled
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	27 by default, but some HPC systems will turn it off so the GPU can be
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	28 shared between multiple jobs concurrently.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	29
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	30 ENVIRONMENT
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	31 ~~~~~~~~~~~
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	32
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	33 This wrapper runs Alphafold as a singularity container. The following
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	34 software are needed:
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	35
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	36 - `Singularity <https://sylabs.io/guides/3.0/user-guide/installation.html>`_
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	37 - `NVIDIA Container
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	38 Toolkit <https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/install-guide.html>`_
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	39
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	40 As Alphafold uses an Nvidia GPU, the NVIDIA Container Toolkit is needed.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	41 This makes the GPU available inside the running singularity container.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	42
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	43 To check that everything has been set up correctly, run the following
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	44
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	45 ::
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	46
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	47 singularity run --nv docker://nvidia/cuda:11.0-base nvidia-smi
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	48
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	49 If you can see something similar to this output (details depend on your
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	50 GPU), it has been set up correctly.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	51
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	52 ::
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	53
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	54 +-----------------------------------------------------------------------------+
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	55 \| NVIDIA-SMI 470.57.02 Driver Version: 470.57.02 CUDA Version: 11.4 \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	56 \|-------------------------------+----------------------+----------------------+
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	57 \| GPU Name Persistence-M\| Bus-Id Disp.A \| Volatile Uncorr. ECC \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	58 \| Fan Temp Perf Pwr:Usage/Cap\| Memory-Usage \| GPU-Util Compute M. \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	59 \| \| \| MIG M. \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	60 \|===============================+======================+======================\|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	61 \| 0 Tesla T4 Off \| 00000000:00:05.0 Off \| 0 \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	62 \| N/A 49C P0 28W / 70W \| 0MiB / 15109MiB \| 0% Default \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	63 \| \| \| N/A \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	64 +-------------------------------+----------------------+----------------------+
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	65
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	66 +-----------------------------------------------------------------------------+
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	67 \| Processes: \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	68 \| GPU GI CI PID Type Process name GPU Memory \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	69 \| ID ID Usage \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	70 \|=============================================================================\|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	71 \| No running processes found \|
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	72 +-----------------------------------------------------------------------------+
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	73
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	74 REFERENCE DATA
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	75 ~~~~~~~~~~~~~~
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	76
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	77 Alphafold needs reference data to run. The wrapper expects this data to
2 abba603c6ef3 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86-dirty" galaxy-australia parents: 1 diff changeset	78 be present at ``/data/alphafold_databases``. A custom path will be read from
abba603c6ef3 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86-dirty" galaxy-australia parents: 1 diff changeset	79 the ALPHAFOLD_DB environment variable, if set. To download the AlphaFold,
abba603c6ef3 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86-dirty" galaxy-australia parents: 1 diff changeset	80 reference data, run the following shell script command in the tool directory.
1 6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	81
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	82 ::
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	83
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	84 # make folders if needed
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	85 mkdir /data /data/alphafold_databases
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	86
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	87 # download ref data
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	88 bash scripts/download_all_data.sh /data/alphafold_databases
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	89
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	90 This will install the reference data to ``/data/alphafold_databases``.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	91 To check this has worked, ensure the final folder structure is as
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	92 follows:
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	93
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	94 ::
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	95
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	96 data/alphafold_databases
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	97 ├── bfd
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	98 │ ├── bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_a3m.ffdata
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	99 │ ├── bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_a3m.ffindex
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	100 │ ├── bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_cs219.ffdata
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	101 │ ├── bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_cs219.ffindex
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	102 │ ├── bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffdata
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	103 │ └── bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffindex
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	104 ├── mgnify
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	105 │ └── mgy_clusters_2018_12.fa
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	106 ├── params
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	107 │ ├── LICENSE
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	108 │ ├── params_model_1.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	109 │ ├── params_model_1_ptm.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	110 │ ├── params_model_2.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	111 │ ├── params_model_2_ptm.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	112 │ ├── params_model_3.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	113 │ ├── params_model_3_ptm.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	114 │ ├── params_model_4.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	115 │ ├── params_model_4_ptm.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	116 │ ├── params_model_5.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	117 │ └── params_model_5_ptm.npz
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	118 ├── pdb70
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	119 │ ├── md5sum
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	120 │ ├── pdb70_a3m.ffdata
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	121 │ ├── pdb70_a3m.ffindex
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	122 │ ├── pdb70_clu.tsv
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	123 │ ├── pdb70_cs219.ffdata
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	124 │ ├── pdb70_cs219.ffindex
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	125 │ ├── pdb70_hhm.ffdata
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	126 │ ├── pdb70_hhm.ffindex
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	127 │ └── pdb_filter.dat
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	128 ├── pdb_mmcif
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	129 │ ├── mmcif_files
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	130 │ └── obsolete.dat
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	131 ├── uniclust30
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	132 │ └── uniclust30_2018_08
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	133 └── uniref90
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	134 └── uniref90.fasta
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	135
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	136 JOB DESTINATION
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	137 ~~~~~~~~~~~~~~~
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	138
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	139 Alphafold needs a custom singularity job destination to run. The
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	140 destination needs to be configured for singularity, and some extra
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	141 singularity params need to be set as seen below.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	142
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	143 Specify the job runner. For example, a local runner
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	144
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	145 ::
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	146
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	147 <plugin id="alphafold_runner" type="runner" load="galaxy.jobs.runners.local:LocalJobRunner"/>
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	148
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	149 Customise the job destination with required singularity settings. The
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	150 settings below are mandatory, but you may include other settings as
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	151 needed.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	152
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	153 ::
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	154
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	155 <destination id="alphafold" runner="alphafold_runner">
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	156 <param id="dependency_resolution">'none'</param>
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	157 <param id="singularity_enabled">true</param>
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	158 <param id="singularity_run_extra_arguments">--nv</param>
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	159 <param id="singularity_volumes">"$job_directory:ro,$tool_directory:ro,$job_directory/outputs:rw,$working_directory:rw,/data/alphafold_databases:/data:ro"</param>
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	160 </destination>
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	161
7 eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	162 CUSTOM PARAMETERS
eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	163 ~~~~~~~~~~~~~~~~~
eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	164
eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	165 A few parameters can be customized with the use of environment variables set in the job destination:
eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	166
eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	167 - ``ALPHAFOLD_DB``: path to the reference database root (default ``/data``)
8 ca90d17ff51b "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e" galaxy-australia parents: 7 diff changeset	168 - ``ALPHAFOLD_USE_GPU [True/False]``: set to ``False`` to disable GPU dependency (defaults to ``True``)
ca90d17ff51b "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e" galaxy-australia parents: 7 diff changeset	169 - ``ALPHAFOLD_AA_LENGTH_MIN``: minimum accepted sequence length (default ``0``)
ca90d17ff51b "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 03537aada92b5fff565ff48dd47c81462c5df47e" galaxy-australia parents: 7 diff changeset	170 - ``ALPHAFOLD_AA_LENGTH_MAX``: maximum accepted sequence length (default ``0`` - no validation)
7 eb085b3dbaf8 "planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 8d9f0ae6af9e8d9313c6cdcc551b24c6c44ae341" galaxy-australia parents: 2 diff changeset	171
1 6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	172 Closing
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	173 ~~~~~~~
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	174
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	175 If you are experiencing technical issues, feel free to write to
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	176 help@genome.edu.au. We may be able to provide advice on setting up
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86" galaxy-australia parents: diff changeset	177 Alphafold on your compute environment.

Mercurial > repos > galaxy-australia > alphafold2

annotate README.rst @ 8:ca90d17ff51b draft