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6f3ea77
started cleaning tutorials
simongravelle Aug 9, 2024
0ddd1a0
remove justify container for tutorial 2
simongravelle Aug 9, 2024
09a5a67
remove justify container for tutorial 3
simongravelle Aug 9, 2024
74cb62b
remove justify container for tutorial 4
simongravelle Aug 10, 2024
ea482f1
removed justify in tutorial 5, 6, 7
simongravelle Aug 10, 2024
300a427
removed VMD, MDA, and bash tutorials
simongravelle Aug 10, 2024
260b872
updated index
simongravelle Aug 10, 2024
4e5cf1a
renamed tutorials
simongravelle Aug 10, 2024
3ad6508
removed submodule
simongravelle Aug 10, 2024
848e01a
continue restructuring, cut tutorials into intro, core, and exercices
simongravelle Aug 10, 2024
ed2b0dd
added AUTHORS list
simongravelle Aug 10, 2024
c924969
changed affiliation, moved avatars
simongravelle Aug 10, 2024
f3c3fd1
removed GROMACS reference
simongravelle Aug 10, 2024
790c527
added LAMMPS version generic file
simongravelle Aug 10, 2024
7c78d39
continue to restructure
simongravelle Aug 14, 2024
6a4c6d1
added shared README section
simongravelle Aug 15, 2024
c38fc1c
added LAMMPS version file
simongravelle Aug 17, 2024
f66674c
removed twitter
simongravelle Mar 19, 2025
152c38d
work on tutorial 1
simongravelle Mar 19, 2025
7a28fcf
improve the cite
simongravelle Mar 20, 2025
03dc265
started filling tutorial 1
simongravelle Mar 20, 2025
becaa12
continue improving tutorial 1
simongravelle Mar 21, 2025
a8fcda8
added equation label
simongravelle Mar 21, 2025
d9dc859
added figure to tutorial 1
simongravelle Mar 22, 2025
ee5a5ed
updated figure
simongravelle Mar 22, 2025
826a4b9
added choice
simongravelle Mar 22, 2025
30df470
added GUI possibility to tutorial 1
simongravelle Mar 22, 2025
937f015
updated tutorial 2
simongravelle Mar 22, 2025
6829ab6
restructured submodules
simongravelle Mar 23, 2025
7bc7d20
updated to CC licence
simongravelle Mar 23, 2025
cdf7a8d
updated tutorial 2
simongravelle Mar 23, 2025
187ee02
updated tutorial
simongravelle Mar 23, 2025
4e09887
small update
simongravelle Mar 30, 2025
35ae6f2
added raw tutorial 3
simongravelle Mar 30, 2025
58e2b57
kept improving the tutorials
simongravelle Mar 30, 2025
9336834
added figures
simongravelle Mar 30, 2025
1329e16
updated tutorials
simongravelle Mar 31, 2025
b458611
added figures into tutorials
simongravelle Mar 31, 2025
6ba2663
added href links
simongravelle Mar 31, 2025
664d98d
added figures
simongravelle Apr 4, 2025
cac0d4b
fixed tutorial 7
simongravelle Apr 6, 2025
ea38cb8
fixed figure 6
simongravelle Apr 6, 2025
dd0bd86
keep improving tutorial 5
simongravelle Apr 6, 2025
93b1ece
fixed tutorial 4
simongravelle Apr 7, 2025
cc9ffb6
fixed tutorials 1 2 and 7
simongravelle Apr 8, 2025
db34346
updated tutorial 6
simongravelle Apr 8, 2025
e544529
keep updating the tutorials
simongravelle Apr 10, 2025
b08d6c8
firther refinment
simongravelle Apr 11, 2025
e331f6b
cleaned biblio, removed many warnings
simongravelle Apr 11, 2025
06ec6a4
added contact
simongravelle Apr 11, 2025
e6c70b8
solved merge conflict
simongravelle Apr 11, 2025
b388992
changed path .gitmodule
simongravelle Apr 11, 2025
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54 changes: 54 additions & 0 deletions .DESCRIPTION.md
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@@ -0,0 +1,54 @@
# LAMMPS tutorials

This is the repository of the [LAMMPS tutorials](https://lammpstutorials.github.io/)
webpage. All the LAMMPS input scripts and data files can be found in a separate
repository named [lammpstutorials-inputs](https://github.com/lammpstutorials/lammpstutorials-inputs).

The tutorials are compatible with the XXXX2024 release of LAMMPS.

## About LAMMPS tutorials

The LAMMPStutorials website is made of seven tutorials that are ordered by increasing difficulty.
[Lennard-Jones fluid](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/lennard-jones-fluid.html)
is meant for absolute LAMMPS and molecular dynamics beginners, and the complexity of the simulation is
progressively increased for [Pulling on a carbon nanotube](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/breaking-a-carbon-nanotube.html),
[Polymer in water](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level2/polymer-in-water.html),
[Nanosheared electrolyte](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level2/nanosheared-electrolyte.html),
and [Reactive silicon dioxide](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/reactive-silicon-dioxide.html).
Finally, [Water adsorption in silica](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/water-adsorption-in-silica.html) and
[Free energy calculation](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/free-energy-calculation.html) use some more advanced simulation methods that are commonly used when studying soft matter systems, respectively grand canonical Monte Carlo simulations and a free energy method named umbrella sampling.

<p float="left">
<a href="https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/lennard-jones-fluid.html">
<img src="https://raw.githubusercontent.com/lammpstutorials/lammpstutorials.github.io/2Aug2023/docs/avatars/level1/lennard-jones-fluid/avatar-Lennard-Jones-LAMMPS.png" width="32%" />
</a>
<a href="https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/breaking-a-carbon-nanotube.html">
<img src="https://raw.githubusercontent.com/lammpstutorials/lammpstutorials.github.io/2Aug2023/docs/avatars/level1/breaking-a-carbon-nanotube/CNT.png" width="32%" />
</a>
<a href="https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/water-adsorption-in-silica.html">
<img src="https://raw.githubusercontent.com/lammpstutorials/lammpstutorials.github.io/2Aug2023/docs/avatars/level3/water-adsorption-in-silica/water-adsorption.png" width="32%" />
</a>
</p>

## Access the files

You can access all the files by cloning this repository with its submodules:

```
git clone https://github.com/lammpstutorials/lammpstutorials.github.io.git --recurse-submodule
```

Alternatively, you can download the [inputs](https://github.com/lammpstutorials/lammpstutorials-inputs) only:

```
git clone https://github.com/lammpstutorials/lammpstutorials.github.io.git
```

The Matplotlib Pyplot functions for the figures are shared [here](https://github.com/simongravelle/pyplot-perso).

### Template ###

The template from the first page has been adapted from [HTML5 UP](https://html5up.net/).
The other pages use the [Sphinx](https://www.sphinx-doc.org/) generator with the
[furo style](https://github.com/pradyunsg/furo).

1 change: 1 addition & 0 deletions .dependencies/.github
Submodule .github added at 3f752d
1 change: 1 addition & 0 deletions .dependencies/lammpstutorials-inputs
Submodule lammpstutorials-inputs added at 5cf1ff
1 change: 1 addition & 0 deletions .dependencies/pyplot-perso
Submodule pyplot-perso added at 0cedb1
4 changes: 4 additions & 0 deletions .files.txt
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@@ -0,0 +1,4 @@
.dependencies/.github/COMMENT.md
.DESCRIPTION.md
.dependencies/.github/AUTHORS.md
.dependencies/.github/ACKNOWLEDGEMENTS.md
3 changes: 3 additions & 0 deletions .generateREADME.sh
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@@ -0,0 +1,3 @@
#!/bin/bash

.dependencies/.github/generateREADME.sh
1 change: 1 addition & 0 deletions .github/workflows/gh-pages.yml
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Expand Up @@ -35,6 +35,7 @@ jobs:
pip install pygments-lammps
pip install sphinx-favicon
pip install sphinxcontrib.bibtex
pip install sphinx-tabs
- name: Build
run: |
cd docs/sphinx/
Expand Down
5 changes: 1 addition & 4 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -11,10 +11,6 @@
inputs/freeenergy/BiasedSampling/wham-release-2.0.11
docs/sphinx/build

# force the upload of certain dump files
!docs/inputs/vmd/dump.lammpstrj
!docs/inputs/level1/breaking-a-carbon-nanotube/breakable-bonds/dump.lammpstrj

# latex
ebook/**/*.aux
ebook/**/*.log
Expand All @@ -28,3 +24,4 @@ ebook/tutorials/*
ebook/non-tutorials/*

**/untitled.*.ppm
**/untitled.*.ppn
15 changes: 10 additions & 5 deletions .gitmodules
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@@ -1,6 +1,11 @@
[submodule "docs/lammpstutorials-inputs"]
path = docs/lammpstutorials-inputs
url = git@github.com:lammpstutorials/lammpstutorials-inputs.git
[submodule "docs/sphinx/source/tutorials/figures/pyplot-perso"]
path = docs/sphinx/source/tutorials/figures/pyplot-perso
[submodule ".dependencies/.github"]
path = .dependencies/.github
url = git@github.com:lammpstutorials/.github.git
[submodule ".dependencies/pyplot-perso"]
path = .dependencies/pyplot-perso
url = git@github.com:simongravelle/pyplot-perso.git
branch = LAMMPS-livecom
[submodule ".dependencies/lammpstutorials-inputs"]
path = .dependencies/lammpstutorials-inputs
url = git@github.com:lammpstutorials/lammpstutorials-inputs.git
branch = main
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