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python3 train.py -p first_ -d /root/data --dynamic
```
0 test first_test0.types
0 train first_train0.types
1 test first_test1.types
1 train first_t…
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### Test Error
```
$ pytest --cov==gninatorch
Segmentation fault (core dumped)
```
### System Details
CentOS7 Linux server
Anaconda environment (python3.9)
I have created this environ…
-
### Issue summary
Followed steps and issue with Cuda
### Steps to reproduce
cmake ..
CMake Error at /usr/share/cmake-3.16/Modules/CMakeDetermineCUDACompiler.cmake:25 (message):
Could not fin…
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I understand that gninatypes-format are binary files with atom coordinates and atom types (maybe having a small section on the gninatype-format in a README would be super helpful, right now (afaik) th…
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I installed all the Dependencies following the README.md, without CAFFE. When I tried to run the train.py, I found there was also a dependence on Caffe. So I tried to install Caffe in the environment,…
-
```
for b in range(batch_size):
center = molgrid.float3(float(centers[b][0]), float(centers[b][1]), float(centers[b][2]))
#intialise transformer for rotaional augmentati…
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### Issue summary
while installing gnina with running cmake,
even libmolgrid and rdkit is installed,
it complains libmolgrid and rdkit is not installed
### Steps to reproduce
1. running cmake :…
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My system is CentOS7 (not root user), the libmolgrid-master.zip is installed and unzipped in /data2/rjli/software/libmolgrid
After mkdir build && cd build, I run the following command in anaconda env…
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I have a _train.types_ file with five labels (1, 2, 3, and 4,5), as shown below I'm trying to create an _ExampleProvider_ to populate traintypes. The populate part seems to work when I print the size…
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## Environment data
- VS Code version: 1.44.2
- Extension version (available under the Extensions sidebar): 2020.4.74986
- OS and version: macOS 10.15.4 (Local) / Ubuntu 18.04 (Remote)
…