CmDock source code

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Profile Natalia
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Message 360 - Posted: 29 Dec 2020, 8:48:13 UTC

Hi everyone,

here is the CmDock source code repository: https://gitlab.com/Jukic/cmdock.
This is the main application that we use in the project. Now you can try and build it for your own platforms!

We have many plans and invite C++ devs, especially ones with CUDA and parallel computing knowledge to join our project.
If you would like to join, please contact Marko: jukic (dot) marko (at) gmail (dot) com.

With best wishes,
Natalia
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[VENETO] boboviz

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Message 363 - Posted: 29 Dec 2020, 19:22:07 UTC - in response to Message 360.  

Hi everyone,
here is the CmDock source code repository: https://gitlab.com/Jukic/cmdock.
This is the main application that we use in the project. Now you can try and build it for your own platforms!

Great!!!!

We have many plans and invite C++ devs, especially ones with CUDA and parallel computing knowledge to join our project.

Why not OpenCl??
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Profile Natalia
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Message 377 - Posted: 1 Jan 2021, 9:47:02 UTC - in response to Message 363.  

OpenCL is a great idea! If you know it and want to help with it, please contact us!
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[VENETO] boboviz

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Message 394 - Posted: 10 Jan 2021, 12:53:15 UTC - in response to Message 377.  

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Wilfred
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Message 396 - Posted: 11 Jan 2021, 6:24:04 UTC

How can I install the new client without much effort? and is it doing better with the GPU than BOINC?
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Crtomir
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Message 398 - Posted: 11 Jan 2021, 10:17:48 UTC - in response to Message 396.  

GPU version of CMDOCK is currently not available. We will start to work on GPU version very soon ;-)

If you have experience on GPU programming and you would like to contribute to the project just drop

an email to jukic dot marko @ gmail dot com
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Message 400 - Posted: 11 Jan 2021, 14:54:01 UTC - in response to Message 398.  
Last modified: 11 Jan 2021, 14:54:21 UTC

Ok, well, thanks for the great work
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Message 413 - Posted: 16 Jan 2021, 13:23:04 UTC

I intend to compile cmdock for AVX-512 provided that I can teach myself how to do it. Do you recommend a good site for learning to compile for Ubuntu???
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Message 414 - Posted: 16 Jan 2021, 14:45:12 UTC
Last modified: 16 Jan 2021, 14:54:53 UTC

Following these instructions https://gitlab.com/Jukic/cmdock/-/blob/master/INSTALL.md
Since this tyro is compiling for the first time this century I'll have lots of naive questions.
1. meson setup <builddir>
My first guess where is: /usr/local/src
2. CC=clang CXX=clang++ meson ... on Linux
It seems odd to specify two languages to compile in. Should I pick just one and which one? E.g., CXX=clang++ meson
3. meson setup <builddir> --buildtype <debug|debugoptimized|release> --prefix </absolute/install/path/>
No guidance given as to which --prefix option to use. This also begs the question from Environment Variables export CMDOCK_ROOT=/path/to/cmdock is --prefix = /path/to/cmdock ???

Looking ahead to the ultimate objective I will have created a program called e.g. cmdock_AVX512.
Do I just replace cmdock-wrapper_1.1_x86_64-pc-linux-gnu with cmdock_AVX-512???
Will the contents of cmdock-boinc_job_1.1_x86_64-pc-linux-gnu.xml need to be altered???
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Message 861 - Posted: 2 May 2021, 15:30:32 UTC

I started trying to compile this. It seems to have non-free dependencies on software from daylight.com. Is this correct?
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Profile Natalia
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Message 868 - Posted: 3 May 2021, 7:39:10 UTC - in response to Message 861.  
Last modified: 3 May 2021, 9:53:31 UTC

Hello! We are not aware of such a dependency (could you please point out the file in question?)

Upd.: is it https://gitlab.com/Jukic/cmdock/-/blob/master/meson.build#L158?

This is an optional reference to the modules that can work with SMILES strings.

P.S.: CmDock is a fork of an open-source project which had no non-free dependencies declared. We ourselves did not add anything non-free and will keep the project free always.
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