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From "Pamidighantam, Sudhakar V" <spami...@illinois.edu>
Subject Re: Improvements to Experiment input data model in order to support Gaussian application
Date Mon, 08 Dec 2014 16:59:53 GMT
I would suggest that we look at several quantum chemistry applications which have slight variations
on the theme.  We have NWChem, Gamess, and Molpro 
examples to look at. I can send some input files and/or have a session to go over the relevant
sections. We can do this later today. 

Thanks,
Sudhakar. 


On Dec 8, 2014, at 10:23 AM, Marlon Pierce <marpierc@iu.edu> wrote:

> The more examples, the better.  I'd like to find the right balance between understanding
the problem space and making incremental progress.
> 
> Marlon
> 
> On 12/8/14, 10:38 AM, Pamidighantam, Sudhakar V wrote:
>> Chaturi:
>> Thanks for these suggestions. One question I have is whether we should look at some
of the input files in the set of applications currently under testing to come up with these
requirements.
>> There may be additional requirements in some of the inputs. Of course we can incrementally
update the data structures as well as we test these applications in more depth. But I feel
some significant number of application cases should be accommodated with each update. We may
target these for rc 0.15 and depending on the time available  we can look at at least few
more applications.
>> 
>> Comments?
>> 
>> Thanks,
>> Sudhakar.
>> On Dec 8, 2014, at 9:22 AM, Chathuri Wimalasena <kamalasini@gmail.com<mailto:kamalasini@gmail.com>>
wrote:
>> 
>> Hi Devs,
>> 
>> We are trying to add Gaussian application using airavata-appcatalog. While doing
that, we face some limitations of the current design.
>> 
>> In Gaussian there are several input files, some input files should used when the
job run command is generated, but some does not.  Those which are not involved with job run
command also need to be staged to working directory. Such flags are not supported in current
design.
>> 
>> Another interesting feature that in Gaussian is, in input file, we can specify the
values for memory, cpu like options. If input file includes those parameters, we need to give
priority to those values instead of the values specified in the request.
>> 
>> To support these features, we need to slightly modify our thrift IDLS, specially
to InputDataObjectType struct.
>> 
>> Current struct is below.
>> 
>> struct InputDataObjectType {
>>     1: required string name,
>>     2: optional string value,
>>     3: optional DataType type,
>>     4: optional string applicationArgument,
>>     5: optional bool standardInput = 0,
>>     6: optional string userFriendlyDescription,
>>     7: optional string metaData
>> }
>> 
>> In order to support 1st requirement, we introduce 2 enums.
>> 
>> enum InputValidityType{
>> REQUIRED,
>> OPTIONAL
>> }
>> 
>> enum CommandLineType{
>> INCLUSIVE,
>> EXCLUSIVE
>> }
>> 
>> Please excuse me for names. You are welcome to suggest better names.
>> 
>> To support 2nd requirement, we change metaData field to a map with another enum where
we define all the metadata types that can have.
>> 
>> enum InputMetadataType {
>>     MEMORY,
>>     CPU
>> }
>> 
>> So the new InputDataObjectType would be as below.
>> 
>> struct InputDataObjectType {
>>     1: required string name,
>>     2: optional string value,
>>     3: optional DataType type,
>>     4: optional string applicationArgument,
>>     5: optional bool standardInput = 0,
>>     6: optional string userFriendlyDescription,
>>     7: optional map<InputMetadataType, string> metaData,
>>     8: optional InputValidityType inputValid;
>>     9: optional CommandLineType addedToCommandLine;
>>     10: optional bool dataStaged = 0;
>> }
>> 
>> Suggestions are welcome.
>> 
>> Thanks,
>> Chathuri
>> 
>> 
>> 
> 


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