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when I use `python setup.py install` to install CellConstructor, I met such an error below:
gfortran: error：build/temp.linux-x86_64-3.9/build/src.linux-x86_64-3.9/build/src.linux-x86_64-3.9/fortran…
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I'm completely new to Dolibarr, I've just spent some time looking at the core code of 8. There are a number of _major_ issues which render Dolibarr unusable and unmaintable in 2018. This is not a "mod…
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Hello developers
you are doing a great job for radiation therapy community.
matRad has generic proton machine data, I have some experience on MCsquare and TOPAS proton beam commissioning, but I di…
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Hi everyone,
I am fitting a GAP to a simple data-set of 2-body interactions (O-O, Si-O and Si-Si). The free energies were already subtracted from the configurations in the data-set and the e0 pa…
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Per-particle lattice energies in MC are not currently available in v2 and this might be useful if one wants to work around with simulations in which the free energy is calculated in systems with PBC. …
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To Whom It May Concern,
I am trying to train the GAP (2b) potential with 23 non-periodic (nanocluster) training structures (including individual atom data).
During the training process, I get an e…
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### Describe the feature you'd like to request
In the documentation it is said that the conditions for hard navigation are :
- when navigating between [dynamic segments](https://beta.nextjs.org/…
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Dear Prof.
We finished the FEP calculations of FXR (12 to 74, 76, 84, 85, 88) without REST2, but got different results from you(tutorial01/tutorial/ddg_to_center.csv). We also noticed that the cal…
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VEX is an emerging spec, and tool set to ease the burden of determining vulnerability exploitation likelihood within components used during a build. OpenVEX is a community currently developing a spec,…
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I've been using SchNetPack for a while now and I've continued to struggle to get force predictions to perform well. The forces are consistently underestimated. I've recently tried training *only* on f…