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add harmonic/cut to python example folder. small tweaks to docs and examples

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This commit is contained in:
Axel Kohlmeyer
2022-03-18 17:58:30 -04:00
parent 6c6a6b7c64
commit a7fce6dc39
18 changed files with 1354 additions and 213 deletions
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28
examples/python/in.python
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@ -1,25 +1,25 @@
# 3d Lennard-Jones melt with Python functions added
units lj
atom_style atomic
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 1 all nve
run 10
run 10
# 1st Python function
# example of catching a syntax error