Community development of ECCE

From NWChem

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PNNL/EMSL has decided to cease development of ECCE, which is very sad. I have been using it both in research and teaching, and have finally been forced to dig a bit deeper into the system to keep things going.

First, I have built a clean version of ECCE for Redhat 7, which seems to work fairly well, with the exception that animation of normal modes isn't working. I submitted it to Gary Black, and he has uploaded it to the main ECCE site for download. (I have some documentation describing the necessary .rpms necessary to build it if anybody is interested)

Second, I am working to build the necessary scripts to get SLURM running. I have one other user that has it running, but so far, it has been a struggle. I have it submitting jobs, seeing them start running, but then it doesn't parse the output correctly. I am continuation to work on it.

Third, I am trying to get a clean Ubuntu binary built.

Finally, I am interested to see if there is enough community support to do a bit more. I don't know how they would feel about building a GIT repository for community development. I have been thinking about hiring a CS student to see about the feasibility of a MacOS build, and would love to look at the possibility of a localized (no custom packages) RPM for server and client to make it much easier to share.

Please let me know if you are interested in participating.

Matthew Asplund

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Hi Matt,
I'm interested in helping make sure that ECCE keeps running.

I wonder if the debian project would be interested, seeing as they package nwchem as well. Obviously PNL would have to sort out the copyright, which they might not want to/be able to.

As far as slurm goes it works for me -- no issues on my personal cluster as well as two other commodity clusters.

In what way, specifically, is the output not correctly parsed? Something subtle or does it stuff everything up?

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Everything's in a bit of a mess right now as I've changed jobs, but I know that I wrote up my original modification of ECCE here: http://verahill.blogspot.com/2015/07/618-modifying-ecce-to-work-with-slurm.html

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Setting up a community
I have a student that I am hiring for some hours to fix a number of problems that I am having. My goals for now are to get it stable under rhel7 and ubuntu/debian, and to get my slurm stuff working.

I am pretty easy to find on google, so send me a direct mail if you are still interested and we can think about goals.

Matthew Asplund


Forum >> ECCE: Extensible Computational Chemistry Environment >> General ECCE Topics



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