andersx

#!/usr/bin/env bash

# mcgif.pml
# # load opt.xyz
# show sticks, all
# bg_color white
# color grey05, elem c
# preset.ball_and_stick(selection='all', mode=1)
# set ray_trace_mode, 1
# viewport 1024, 768

andersx

#!/usr/bin/env python3

import sys

from copy import deepcopy
import numpy as np

import scipy.linalg
from scipy.linalg import norm

andersx

#!/usr/bin/env python3

import sys

# sys.path.insert(0, "/home/andersx/dev/qml/gradient_kernel/build/lib.linux-x86_64-3.6")

from copy import deepcopy
import numpy as np

import scipy.linalg

andersx

#!/bin/bash

# get the filename without the extension
JOB=$1

SUBMIT=qsub.tmp
PWD=`pwd`

cat > $SUBMIT <<!EOF
#!/bin/bash

andersx

#!/usr/bin/env bash

# Grep which device is Creative
AMIXEROUTPUT=$(aplay -l | grep -m1 Creative)
DEVICE=${AMIXEROUTPUT:5:1}

# Grep for connected headphones
OUTPUT=$(amixer -c $DEVICE sget "Output Select" | grep "Item0: 'Headphone'")

echo $AMIXEROUTPUT

andersx

#!/usr/bin/env python2
import numpy as np
import sys

elements = dict()
elements["H"] = 1
elements["C"] = 6
elements["N"] = 7
elements["O"] = 8
elements["F"] = 9

andersx

# On local machine:
jupyter serverextension enable --py jupyter_http_over_ws
jupyter notebook \
--no-browser \
--port=8765 \
--NotebookApp.allow_origin='https://colab.research.google.com' \
--NotebookApp.port_retries=0

# On remote machine (juicemachine)
jupyter serverextension enable --py jupyter_http_over_ws

andersx

#!/usr/bin/env bash
jmol $1 -s /home/andersx/bin/gif.script --nodisplay
convert -delay 3 -loop 0 all*.jpg all.gif
rm all[0-9]*.jpg

andersx

# load opt.xyz
show sticks, all
bg_color white
color grey05, elem c
preset.ball_and_stick(selection='all', mode=1)
set ray_trace_mode, 1
viewport 1024, 768

set ray_trace_gain, 0.1;
set ray_shadow_decay_factor, 0.1;

andersx

#!/usr/bin/env bash

SCRIPT=/home/andersx/dev/pymol_gif/lol.pml

WORK_DIR=`pwd`
INPUT=$1
OUTPUT=${1%.xyz}.gif
cp $INPUT /tmp/

cd /tmp/