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Since main Spack repository ignore configuration files `etc/spack` in `.gitignore`. It seems better to create the relevant files that would live in `etc/spack` and then symlink into the Spack install…
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Need the basic setup to make installing packages understandable.
### Rationale
Need a basic configuration for Isambard to start evaluating as a software manager tool for researchers.
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Hi,
I'm struggling to find a way with the `ampal` module to get all H-bonds (Sidechain-Sidechain, Sidechain-Mainchain, etc) and Knobs into Holes, given a PDB.
With previous `isambard` versions I…
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I refer to the message "Optimisation cannot be performed in advanced mode". I believe that it would be useful if a ready-to-run script for isambard could be downloaded from ccbuilder page, which wou…
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Hello,
Out of curiosity, are you planning to build an isambard conda package?
All the python codes I use for molecular modelling are now available as conda packages which facilitate their installat…
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dear sir
when i run "python setup.py install" in cmd, i got this UnicodeDecodeError:
so, it's unable to use isambard in windows?
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It would be useful to be able to load in pdb's directly into CC-Builder and get the parameters out - for those users who might not be able to use ISAMBARD that want to model mutations to current struc…
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It's not at all obvious what to do to get access to a ThunderX2 system for porting/testing efforts which seem to be of interest. I assume the Catalyst ones are most appropriate, but I can't find any …
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Let's say I am submitting a build job with ReFrame and it fails but I would like to explore why it fails. I need to find the spack build output file by going into :
```
~/excalibur-tests/benchmar…
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Hello all, I have downloaded the BUDE_SM python script and also installed BUDE_master, but I am not able to run it. I am getting errors of module not found. I have attached the image of the error. Ple…
mtpae updated
2 years ago