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Lingering issues for finalizing CheMPS2:
- [ ] Make sure can detect Debian installation of CheMPS2 in "list of files" https://packages.debian.org/sid/libchemps2-dev
- [ ] make up new conda package
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Hello,
On my computer (Ubuntu 15.10), I can almost compile psi4-0.5 with g++ and chemps2.
```
seba@seb-desktop:~/software/psi4-0.5/objects$ CXX=g++ CC=gcc cmake .. -DENABLE_PLUGINS=ON -DENABLE_CHE…
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It appears that when the load_pdb_rcsb() executes it does not grab the bfactor data from the pdb file. When I run the following python code the bf array is zero when in fact it should have values (see…
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A topic that has come up in several task teams is the need to use inheritance concepts to model class hierarchies in our data models. This has come up specifically in the G2P and annotation task teams…
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Dear CheMPS2 members,
I'm having trouble with installing chemps2 as a new plugin of psi4.
After changing [dmrgscf.cc with /sourcefolder/chemps2/integrals/psi4plugins/dmrgscf.cc] the manual (http://s…
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We have a dataset to annotate where the patients are described as suffering pain in response to stimuli
1. pain in response to heat
2. pain on standing
3. pain in response to exercise
The patients ar…
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cc @dosumis @hdietze @simonjupp
We need some docs that explain the OWL modeling in Noctua. In particular, something aimed at non-experts that clearly distinguishes between what the ontology says and …
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This will be necessary to complete #214 #213. NEO was completed in #215 , so now we need to start consuming it.
They way forward is fairly clear. We'll start by adding NEO to the load (https://build.…
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First from Sonya, then from me.
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General comments:
1a. I like Kyle's comment that for a method's paper there is maybe too much analysis of the kinase data, especially considering that the anal…
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Hi there,
My first pass for this request, for a new GO:'annealing activity' class as parent of the DNA, RNA, and DNA/RNA strand annealing activity classes, seemed simple enough. As with my other req…