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### 🚀 The feature, motivation and pitch
It would be great if some of linear algebra operations can be done in parallel using the `distributed` module.
I am in particular interested in least squares …
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Let's list all the remaining little tasks here which we'd like to finish before version 3.0.0 is released:
- [x] Status of Matlab?
- [x] Status of C?
- [x] duplicate Table numbers in pdf of u…
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As a I want in order to .
Link to the list of user stories: https://nlesc.sharepoint.com/:w:/s/DIANNA/EdoppPpmTTBKh0Mq-VdmvM8B_VeTFRzznZ3op-wo1cuBPA?e=qtGO5M
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We suggested on the 11/7 call that a team effort to getting this testbed up and running might be a way forward. @serbinsh @ckoven @xuchongang @tompowell9 & @rosiealice are plausibly all interested in …
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Trying to install MAGEMin for use in MatLab on a MacBook Pro (Apple Silicon M1). Julia installs fine from the website.
Failure on Step 2/3 of the installation. Error message below.
```
.../bin/M…
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To make it clearer for the students to understand what is there "just" to show them how things work from what they need to do in practice, I could perhaps split slides like that and use some graphical…
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When I install the software ,I meet the problem
```
Reading input ... done.
Setting up the scoring function ... done.
Analyzing the binding site ... done.
Using random seed: -181661601
Platfor…
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Hello,
on one cluster, I got this error with nwchem-in-container:
~~~
Singularity> /usr/local/bin/mpirun -np 2 /opt/nwchem-7.0.2/bin/LINUX64/nwchem h2o_scf_6-31g.nw
argument 1 = h2o_scf_6-31g.nw…
miroi updated
2 years ago
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Would you be interesting in me pull requesting a calculator for the thermodynamic properties of water and steam
I was thinking about basing the calculations on the following:
http://www.iapws.org/…
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issued the following comand
#vina12 i renamed and put it in the folder
#the config file contains receptor ligand info
"receptor=rec.pdbqt
ligand=lig.pdbqt
center_x = 27.898
center_y = 5.175…