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Diana
DTS
Created a new process for Scheduled Follow-up Work Order
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### Describe the changes you'd like
Add support for new GitHub Projects issue pane.
### Relevant links or screenshots
When you click an issue name from the project board, the issue now opens …
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(This will take effect once we try to change the original values of 1.0 for the call to getPhantomHydrogensFor in Probe2. It is already broken in Reduce2.)
The placed HydrogenDistance should be le…
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I am using the DFT module in NWChem 7.0.0 with the input below which produces an XYZ file of the optimized geometry. However the first two lines of the XYZ file are inverted. This is a problem when …
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The transplant contacts do not have informative names yet. Perhaps we should use "distance" and "VdW_overlap".
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**Issue**
when I try to animate certain atoms by specifying atom_indices in animate_structure(), I run into the error "TypeError: list indices must be integers or slices, not tuple"
The code I use…
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### Current status
Charges specified inside PDB files are ignored and charged atoms are treated the same as uncharged ones.
### Issue
Some users could be interested in making a distinction be…
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Your documentation.ipynb and LJ_vdw_M3.ipynb files appear to be the same. You should remove LJ_vdw_M3.ipynb from the main branch.
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with `AttributeError: module 'ncafm.model' has no attribute 'vdw_mod_rep'`