{
    "info": {
        "author": "Chris Sewell",
        "author_email": "chrisj_sewell@hotmail.com",
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            "Framework :: AiiDA",
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        "description": "[![Build Status](https://travis-ci.org/chrisjsewell/aiida-cx1scheduler.svg?branch=master)](https://travis-ci.org/chrisjsewell/aiida-cx1scheduler)\n[![PyPI](https://img.shields.io/pypi/v/aiida-icl.svg)](https://pypi.python.org/pypi/aiida-icl/)\n[![Anaconda-Server Badge](https://anaconda.org/cjs14/aiida-icl/badges/version.svg)](https://anaconda.org/cjs14/aiida-icl)\n\n# aiida_icl\n\nInstallation:\n\n```console\n$ conda install -c cjs14 aiida-icl\n# or\n$ pip install aiida-icl\n```\n\nAiiDA plugin for working with HPC at Imperial College London.\n\nProvides the `aiida.scheduler` entry point: `pbspro_cx1`.\n\nTo create a new Computer:\n\n```python\nfrom aiida import load_profile()\nfrom aiida_icl.utils import get_cx1_computer\nload_profile()\ncomputer = get_cx1_computer('/path/to/workdir', '/Users/user_name/.ssh/id_rsa')\nprint(computer)\n```\n\n```text\nicl_cx1 (login.cx1.hpc.ic.ac.uk), pk: 8\n```\n\nTo generate calculation `metadata.options`:\n\n```python\nfrom aiida_icl.utils import JOB_CLASSES, get_calulation_options\noptions = get_calulation_options(JOB_CLASSES.general_24)\nprint(options)\n```\n\n```python\n{'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 32}, 'max_memory_kb': 10000000, 'max_wallclock_seconds': 86400, 'withmpi': True}\n```\n\n## Setting up an SSH Public and Private Keys\n\nRather than directly using a password to access the remote host, public key authentication is used, as a more secure authentication method. There are numerous explanations on the internet\n(including [here](https://help.ubuntu.com/community/SSH/OpenSSH/Keys)) and below follows a short setup guide\n(taken from [here](https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:Hunt_Research_Group/SSHkeyfile)):\n\nFirst open a shell on the computer you want to connect from. Enter cd ~/.ssh.\nIf an `ls` shows to files called 'id_rsa' and 'id_rsa.pub' you already have a key pair.\nIf not, enter `ssh-keygen` Here is what the result should look like:\n\n```console\nheiko@clove:~/.ssh$ ssh-keygen\nGenerating public/private rsa key pair.\nEnter file in which to save the key (/Users/heiko/.ssh/id_rsa):\nEnter passphrase (empty for no passphrase):\nEnter same passphrase again:\nYour identification has been saved in id_rsa.\nYour public key has been saved in id_rsa.pub.\nThe key fingerprint is:\nf0:da:dc:77:cf:71:12:c8:50:dc:18:a9:8d:66:38:ae heiko@clove.ch.ic.ac.uk\nThe key's randomart image is:\n+--[ RSA 2048]----+\n|           .o=   |\n|           .+ .  |\n|      .  ..+     |\n|       oo =o..   |\n|       .S+  o .  |\n|       +..     . |\n|      ..o . . o..|\n|      E    . . +o|\n|                o|\n+-----------------+\n```\n\nYou should keep the standard directory and choose a suitably difficult passphrase.\n\nThe two file you just created are key and keyhole. The first file 'id_rsa' is the key.\nYou should not ever ever ever give it to anybody else or allow anyone to copy it.\nThe second file 'id_rsa.pub' the keyhole. It is public and you could give it to anyone.\nIn this case, give it to the hpc.\n\nIf you open 'id_rsa.pub' it should contain one line of, similar to:\n\n```console\nssh-rsa AAAAB3NzaC1yc2EAAAABIwAAAQEAwRDgM+iQg7OaX/CFq1sZ9jl206nYIhW9SMBqsOIRvGM68/6o6uxZo/D4IlmQI9sAcU5FVNEt9dvDanRqUlC7ZtcOGOCqZsj1HTGD3LcOiPNHYPvi1auEwrXv1hDh4pmJwdgZCRnpewNl+I6RNBiZUyzLzp0/2eIyf4TqG1rpHRNjmtS9turANIv1GK1ONIO7RfVmmIk/jjTQJU9iJqje9ZSXTSm7rUG4W8q+mWcnACReVChc+9mVZDOb3gUZV1Vs8e7G36nj6XfHw51y1B1lrlnPQJ7U3JdqPz6AG3Je39cR1vnfALxBSpF5QbTHTJOX5ke+sNKo//kDyWWlfzz3rQ== heiko@clove.ch.ic.ac.uk\n```\n\nNow log in to the HPC and open (or create) the file '~/.ssh/authorized_keys'.\nIn a new line at the end of this file, you should add a comment (starting with #) about where that keypair comes from\nand then in a second line you should copy and paste the complete contents of your 'id_rsa.pub' file.\n\n```console\n#MAC in the office\nssh-rsa AAAAB3NzaC1yc2EAAAABIwAAAQEAwRDgM+iQg7OaX/CFq1sZ9jl206nYIhW9SMBqsOIRvGM68/6o6uxZo/D4IlmQI9sAcU5FVNEt9dvDanRqUlC7ZtcOGOCqZsj1HTGD3LcOiPNHYPvi1auEwrXv1hDh4pmJwdgZCRnpewNl+I6RNBiZUyzLzp0/2eIyf4TqG1rpHRNjmtS9turANIv1GK1ONIO7RfVmmIk/jjTQJU9iJqje9ZSXTSm7rUG4W8q+mWcnACReVChc+9mVZDOb3gUZV1Vs8e7G36nj6XfHw51y1B1lrlnPQJ7U3JdqPz6AG3Je39cR1vnfALxBSpF5QbTHTJOX5ke+sNKo//kDyWWlfzz3rQ== heiko@clove.ch.ic.ac.uk\n```\n\nClose the 'authorized_keys' file and your connection to the HPC. Now connect again.\nYou will be asked for the passphrase for your keyfile. Enter it.\nYou should now be logged in to the HPC. If you are not asked for the passphrase but for the password of your account,\nthe Server does not accept your key pair.\n\nSo far, we have replaced entering the password for your account with entering the passphrase for your keypair.\nThis is where a so called SSH-agent comes handy. The agent will store your passphrases for you so you do not have\nto enter them anymore. Luckily MacOS has one build in, that should have popped up and asked you, whether you want the\nagent to take care of your passphrases. If you said 'YES', that was the very last time you ever heard or saw anything of\nit or your passphrase. Similar agents exist for more or less every OS. From now on you just have to\nenter hostname and username and you are logged in.\n\n\n",
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