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Hi Kay, The idea of a software container is that you have a self-contained set of software with all its dependencies built in. This is particularly useful to make your software run in places where you cannot install other stuff (like on HPC solutions) or in places where your requirements cannot be met (e.g. because the target computer is running a really old OS). Docker is the most well-known system, but singularity is preferred in many HPC environments because it is simpler (just a single, file nothing more) and safer as it does not use elevated rights. The paper describes an experiment where we ran PDB-REDO on 100k entries on a supercomputer at the SDSC. The only way to get that to run sensibly is by pre-packaging all your software. Since then we have also used it for other projects where software deployment was an issue. HTH, Robbie > -----Original Message----- > From: CCP4 bulletin board <[log in to unmask]> On Behalf Of Kay > Diederichs > Sent: Wednesday, May 29, 2019 18:02 > To: [log in to unmask] > Subject: Re: [ccp4bb] Has anybody put CCP4 into a singularity container? > > Hi Robbie, > > I had to read the paper you cite for getting a rough idea of what Frank > meant, which is probably what you intended!? > Do I have to read also the Supplement to find out more, or could you explain > to CCP4BB readers what a singularity container's (???) advantages are? > > thanks, > > Kay > > > On Wed, 29 May 2019 13:16:20 +0000, Robbie Joosten > <[log in to unmask]> wrote: > > >Hi Frank, > > > >Yes we have, see > >https://onlinelibrary.wiley.com/doi/full/10.1002/pro.3353 > > > >Cheers, > >Robbie > > > >> -----Original Message----- > >> From: CCP4 bulletin board <[log in to unmask]> On Behalf Of > Frank > >> von Delft > >> Sent: Wednesday, May 29, 2019 14:38 > >> To: [log in to unmask] > >> Subject: [ccp4bb] Has anybody put CCP4 into a singularity container? > >> > >> Hi all - see subject line. > >> > >> If they have, or have tried and failed, can they get in touch, > >> please? (Or more specifically, email Conor, > >> [log in to unmask]) > >> > >> Thanks! > >> Frank > >> > >> > ############################################################### > >> ######### > >> > >> To unsubscribe from the CCP4BB list, click the following link: > >> https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > > >############################################################## > ######### > ># > > > >To unsubscribe from the CCP4BB list, click the following link: > >https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > ############################################################### > ######### > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1