## **Day 1 - Atomistic simulations with [pyiron](https://pyiron.org)**
### **Exercise 1: Introduction to atomistic simulations with pyiron**
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The aim of this exercise is to make you familiar with:
* A general overview of what pyiron can do
* How to set up atomic structures and run atomistic simulation codes through pyiron
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### **Importing necessary libraries**
As a first step we import the libraries [numpy](http://www.numpy.org/) for data analysis and [matplotlib](https://matplotlib.org/) for visualization.
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``` python
importnumpyasnp
%matplotlibinline
importmatplotlib.pylabasplt
```
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Fundamentally, we only need to import one module from `pyiron`: the `Project` class
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``` python
frompyironimportProject
```
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The Project object introduced below is central in pyiron. It allows to name the project as well as to derive all other objects such as structures, jobs etc. without having to import them. Thus, by code completion *Tab* the respective commands can be found easily.
We now create a pyiron Project named 'first_steps'.
The project name also applies for the directory that is created for the project. All data generated by this `Project` object resides in this directory.
Every atomistic simulation needs an atomic structure. For more details on generating and manipulating structures, please have a look at our [structures example](https://pyiron.readthedocs.io/en/latest/source/notebooks/structures.html). In this section however, we show how to generate and manipulate bulk crystals, surfaces, etc. pyiron's structure class is derived from the popular [`ase` package](https://wiki.fysik.dtu.dk/ase/ase/build/build.html) and any `ase` function to manipulate structures can also be applied here.
### **Running an atomistic calculation using interatomic potentials (with LAMMPS)**
Once we have an atomic structure, we can set up a simulation "job" of any atomistic simulation that is intergrated within pyiron. In this section, we are going to use the popular [LAMMPS code](https://lammps.sandia.gov/).
Every atomistic simulation code needs an input atomic structure. We use the Cu supercell structure we created earlier
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``` python
# Assign an atomic structure to the job
job_lammps.structure=Cu_supercell_3_3_3
```
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Once the structure is assigned, an appropriate potential should also be chosen. This list of available for the structure containing Cu can be found below
At this stage, the computational parameters for the simulation needs to be specified. pyiron parses generic computational parameters into code specific parameters allowing for an easy transition between simulation codes
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``` python
# specify calculation details: in this case: MD at 800 K in the NPT ensemble (pressure=0) for 10000 steps
