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4 changes: 2 additions & 2 deletions 4_mstis_sampling_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -219,9 +219,9 @@
"source": [
"# some aspects of storage depend on Python version\n",
"if sys.version_info > (3,):\n",
" filename = \"mstis_bootstrap_py3.nc\"\n",
" filename = \"./inputs/mstis_bootstrap_py3.nc\"\n",
"else:\n",
" filename = \"mstis_bootstrap_py2.nc\""
" filename = \"./inputs/mstis_bootstrap_py2.nc\""
]
},
{
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2 changes: 1 addition & 1 deletion 5_advanced_customize_shooting.ipynb
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Expand Up @@ -49,7 +49,7 @@
"metadata": {},
"outputs": [],
"source": [
"storage = paths.Storage(\"2_state_toy.nc\", mode='r')\n",
"storage = paths.Storage(\"./inputs/2_state_toy.nc\", mode='r')\n",
"state_A = storage.volumes['A']\n",
"state_B = storage.volumes['B']\n",
"cv = storage.cvs['x']\n",
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19 changes: 17 additions & 2 deletions README.md
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@@ -1,3 +1,7 @@
[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/openpathsampling/ops_tutorial/HEAD?urlpath=lab)
![Tests](https://github.com/openpathsampling/ops_tutorial/workflows/Tests/badge.svg)
![GitHub last commit](https://img.shields.io/github/last-commit/openpathsampling/ops_tutorial)

# OpenPathSampling Alanine Dipeptide Tutorial

This is an introductory tutorial for OpenPathSampling, and is generally the
Expand All @@ -23,6 +27,12 @@ and

## Requirements

If you'd prefer not to install things locally, you can try out the tutorial
using [this Binder
link](https://mybinder.org/v2/gh/openpathsampling/ops_tutorial/HEAD?urlpath=lab).
Performance is likely to be better on your own computer than on Binder, but
Binder is useful if you can't/don't want to install the software.

### Software

Note that OpenPathSampling does not support Windows; if you're using a Windows
Expand Down Expand Up @@ -90,12 +100,17 @@ Notebook 4 is optional, and has no exercises in it. It provides setup for a
very different kind of system (a 2D toy model), and illustrates that the
overall setup process is the same, regardless of the underlying engine.

Notebook 5 contains some more advanced exercises related to TIS, and also shows
how to use the OPS command line interface. In addition to the requirements
listed above, it requires installation of `openpathsampling-cli`.

## History

This tutorial has been used in multiple classes and workshops, including
several E-CAM Extended Software Development Workshops (Leiden, The Netherlands,
2017; Lyon, France, 2019), and Master's-level courses in Biomolecular
Simulation at the University of Amsterdam (2017--2019).
2017; Lyon, France, 2019), Master's-level courses in Biomolecular Simulation at
the University of Amsterdam (since 2017), and the CECAM flagship school MolSim
(2021).

This tutorial was developed with financial support from the European Union's
Horizon 2020 research and innovation program, under grant agreement No. 676531
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