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capsules.md
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| 1 | +# SBGrid software environment |
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| 2 | +## Overview |
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| 3 | + |
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| 4 | +SBGrid is has a new software environment which is significantly faster than the older 'monolithic' shell environment. |
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| 5 | +This environment includes added features for users to manage their software. |
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| 6 | +Older features (such as version selection) are still present but improved. |
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| 7 | +Old scripts should run unaltered and no new commands are required. |
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| 8 | + |
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| 9 | +## Getting started |
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| 10 | + |
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| 11 | +You can switch from the legacy SBGrid environment to the new with the *sbcap* command. *sbcap on* will enable the capsule environment. |
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| 12 | +You can always return to the legacy configuration with the *sbcap off* command. |
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| 13 | + |
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| 14 | +The sbcap setting is persistent across shells - You don't need to do this for every shell. |
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| 15 | + |
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| 16 | +### sbcap - Example |
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| 17 | +``` |
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| 18 | +user@linux ~ |
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| 19 | + $ sbcap on |
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| 20 | +``` |
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| 21 | +You will see a notice that you are using the new environment |
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| 22 | +``` |
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| 23 | + SBGrid: NEWS |
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| 24 | +******************************************************************************** |
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| 25 | + You are using SBGrid capsules. |
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| 26 | +Capsules provide a simpler, faster, more powerful command line environment with |
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| 27 | +the same software and commands as the previous SBGrid configuration. |
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| 28 | +You should not need to change your existing workflow. |
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| 29 | + |
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| 30 | +If you experience any issues, please notify us at bugs@sbgrid.org. |
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| 31 | + For additional information visit https://sbgrid.org/wiki/capsules |
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| 32 | +******************************************************************************** |
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| 33 | + Software Support by SBGrid (www.sbgrid.org) |
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| 34 | +******************************************************************************** |
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| 35 | +... |
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| 36 | +``` |
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| 37 | +## Usage - Capsule Environment for SBGrid |
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| 38 | +``` |
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| 39 | +Usage: sbgrid-exectable [ --sbwhich | --sbenv | --sbman | --sbapp:[adlshrH] | --sbcitation | --sbticket | --sbhelp ] |
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| 40 | + |
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| 41 | + sbwhich display actual executable path |
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| 42 | + sbenv display the running environment for the capsule |
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| 43 | + sbman if it exists, display executable man page |
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| 44 | + sbapp:[adlshrH] display or select application when executable is in multiple sw titles |
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| 45 | + :a app run using app |
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| 46 | + :l list available apps |
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| 47 | + :s select app from menu |
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| 48 | + :h short help on apps |
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| 49 | + :r return codes help related to application selection |
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| 50 | + :H extended Help |
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| 51 | + sbcitation TO BE COMPLETED - if applicable, display citation information |
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| 52 | + sbticket TO BE COMPLETED - collect relevant inforamtion and submit a help request to help@sbgrid.org |
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| 53 | + sbhelp this message |
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| 54 | +``` |
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| 55 | + |
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| 56 | +### Overrides - managing versions : |
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| 57 | + |
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| 58 | +Version overrides may be defined in the ~/.sbgrid.conf file, which will be used each time the sbgrid.[sh|csh] file are sourced. A version override can also be instantiated by simply defining the APP_M prior to capsule execution. |
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| 59 | + |
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| 60 | +Setting the version - EXAMPLE |
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| 61 | + |
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| 62 | +For the refine executable, the default version show here is 20160324. |
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| 63 | + |
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| 64 | +``` |
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| 65 | + bash-4.1$ refine --sbwhich |
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| 66 | + /programs/x86_64-linux/buster/20160324/autoBUSTER/bin/linux64/refine |
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| 67 | +``` |
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| 68 | + |
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| 69 | +We can change this by setting the variable BUSTER_X to 20151214 and calling sbwhich in one command : |
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| 70 | + |
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| 71 | +``` |
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| 72 | + bash-4.1$ env BUSTER_X=20151214 refine --sbwhich |
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| 73 | + /programs/x86_64-linux/buster/20151214/autoBUSTER/bin/linux64/refine |
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| 74 | +``` |
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| 75 | +This can also be accomplished by simply setting BUSTER_X=20151214 in the shell or adding the line BUSTER_X=20151214 to your ~/.sbgrid.conf file as [described here](overrides). |
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| 76 | + |
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| 77 | +### Managing Duplicate executables |
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| 78 | +In some cases an executable may exist in multiple applications, i.e. the program *fft* exists in CCP4 **and** Tigris. A default application is already defined based on what executable would be used in the legacy environment, but the user can choose to override this selectively or permanently. |
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| 79 | + |
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| 80 | +You can override the default in 4 ways. They are |
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| 81 | + |
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| 82 | +1. Command Line arguments selct the application for a single command : |
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| 83 | + **--sbapp:a <appname>** runs the executable from "appname" or |
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| 84 | + **--sbapp:s** select application from a list |
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| 85 | + |
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| 86 | +2. Environment variable of the form ```_<APPLICATION>```, an underscore followed by executable in UPPER CASE. e.g. ```_XIA2=dials``` will use xia2 executable from "dials". |
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| 87 | + |
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| 88 | +3. A User Config_file in *~/.sbgrid_capsule/<execname>*. e.g. echo dials > ~/.sbgrid_capsules/xia2 will uset the shell to always use the xia2 from "dials" |
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| 89 | + |
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| 90 | +4. A localsite file in */programs/local/capsule/${SB_ARCH}/defaults/execname* |
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| 91 | + |
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| 92 | +### EXAMPLES: |
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| 93 | +Which executable am I using? |
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| 94 | + |
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| 95 | + -bash-4.1 refine --sbwhich |
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| 96 | + /programs/x86_64-linux/buster/20160324/autoBUSTER/bin/linux64/refine |
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| 97 | + |
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| 98 | +What packages include this executable? |
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| 99 | + |
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| 100 | + -bash-4.1$ refine --sbapp:l |
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| 101 | + buster |
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| 102 | + eman |
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| 103 | + |
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| 104 | +refine is present in buster and eman. Where is the eman executable? |
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| 105 | + |
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| 106 | + -bash-4.1$ refine --sbapp:a eman --sbwhich |
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| 107 | + /programs/x86_64-linux/eman/1.9/bin/refine |
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| 108 | + |
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| 109 | +or |
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| 110 | +``` |
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| 111 | + -bash-4.1$ env _REFINE=eman refine --sbwhich |
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| 112 | + /programs/x86_64-linux/eman/1.9/bin/refine |
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| 113 | +``` |
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| 114 | +I'd like set the eman refine as my default version |
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| 115 | + |
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| 116 | + -bash-4.1$ echo eman > ~/.sbgrid_capsule/refine |
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| 117 | + |
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| 118 | +Verify that is the case |
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| 119 | + |
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| 120 | + -bash-4.1$ refine --sbwhich |
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| 121 | + /programs/x86_64-linux/eman/1.9/bin/refine |
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| 122 | + |
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| 123 | +List all 'refine' executables and select ( and run ) the version from buster |
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| 124 | + |
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| 125 | + -bash-4.1$ refine --sbapp:s |
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| 126 | + 1) buster |
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| 127 | + 2) eman |
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| 128 | + 3) Cancel |
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| 129 | + Please select application 1 |
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| 130 | + /programs/x86_64-linux/buster/20160324/autoBUSTER/bin/linux64/refine |
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| 131 | + |
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| 132 | + |
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| 133 | +Please report any bugs to bugs@sbgrid.org |