| import numpy as np | |
| import pymol2 | |
| token_resi = 25 # this present in all chains | |
| filename = '👾👾👾.pse' | |
| coords = {} | |
| with pymol2.PyMOL() as pymol: | |
| pymol.cmd.load('crysalin_lattice.pse') | |
| for name in pymol.cmd.get_object_list(): | |
| for chain in pymol.cmd.get_chains(name): |
I want Pytorch, Jax and Tensorflow.
Check: nvidia-smi still gives 'NVIDIA-SMI 510.85.02 Driver Version: 510.85.02 CUDA Version: 11.6 '
conda activate base
unset LD_LIBRARY_PATH
unset CUDA_HOME
export NEW_ENV='cuda118redux'
export CONDA_ALWAYS_YES=yes
| // In NGL it may be handy to show an XYZ system axes / caltrop / cube edge | |
| // the following is called via `addAxis(stage)` | |
| const addAxis = (stage) => { | |
| let shape = new NGL.Shape("shape", { dashedCylinder: true }) | |
| shape.addArrow([ 0, 0, 0 ], [ 10, 0, 0 ], [ 1, 0, 0 ], 1.0); | |
| shape.addText([ 12, 0, 0 ], [ 1, 0, 0 ], 2.5, "x"); | |
| shape.addArrow([ 0, 0, 0 ], [ 0, 10, 0 ], [ 0, 1, 0 ], 1.0); | |
| shape.addText([ 0, 12, 0 ], [ 0, 1, 0 ], 2.5, "y"); | |
| shape.addArrow([ 0, 0, 0 ], [ 0, 0, 10 ], [ 0, 0, 1 ], 1.0); |
I wanted to get the void volume with OpenEye Spicoli for use in OERocs.
But it did not create a usable surface.
This here is for my reference as I am missing something.
Standard reading:
# -----------------------------------
| #! bin/bash | |
| # For scripts required see: https://gist.github.com/matteoferla/e0496d5766c12a0ae1738b943b41a536 | |
| # A few things don't work in CentOS 7 due to GNU lib C (glibc) 2.17, so it has to be run in a Singularity container | |
| : << USAGE | |
| export JOB_SCRIPT=/data/xchem-fragalysis/shared/singularity.sh; | |
| export APPTAINER_CONTAINER=/data/xchem-fragalysis/shared/singularity/rockyplus.sif; | |
| export JOB_INNER_SCRIPT=/data/xchem-fragalysis/mferla/Zika/job.sh; | |
| condor_submit /data/xchem-fragalysis/shared/target_script.condor |
| # ======================== | |
| # Sets presents... | |
| # tries to source $HOME/.bashrc | |
| # or $HOME2/.bashrc; | |
| # or a fallback | |
| # ======================== | |
| # source /data/xchem-fragalysis/shared/bashrc.sh | |
| # universal fixes |
| # Randomize layer temperatures for wood PLA. | |
| import argparse | |
| import re | |
| import random | |
| import os | |
| gcode_folder = '../../3DPrints/gcodes/' | |
| filename = 'scrabble_hold_10v3.gcode' |
This is an experiment. Is a GitHub Gist comment a good way to log publically how I fixed an installation or similar issue?
See comments