Welcome to the Materials+ML Workshop

Day 1 Agenda:

• Introductions
• The workshop Online Book
• Installing Python and Jupyter Notebook
• Working with Jupyter Notebooks
• Getting Started with Python
• Python Data Types

Introductions

Background Survey

https://forms.gle/ArUHPp2C6TdLF5dQ7

About This Workshop

Tentative Week 1 Schedule:

Session	Date	Content
Day 1	06/09/2025 (2:00-4:00 PM)	Introduction, Python Data Types
Day 2	06/10/2025 (2:00-4:00 PM)	Python Functions and Classes
Day 3	06/11/2025 (2:00-4:00 PM)	Scientific Computing with Numpy and Scipy
Day 4	06/12/2025 (2:00-4:00 PM)	Data Manipulation and Visualization
Day 5	06/13/2025 (2:00-4:00 PM)	Materials Science Packages, Introduction to ML

The Workshop Online Book:

https://cburdine.github.io/materials-ml-workshop/

About Python

About Jupyter Lab

Tutorial: Installing Python and Jupyter Notebook

• Install Jupyter Notebook via pip:

pip install --upgrade jupyter

• Install other dependencies (from a requirements.txt file):

pip install -r requirements.txt

Install Workshop Requirements:

Make sure you have installed the Python packages needed for this workshop:

Copy the command from cburdine.github.io/materials-ml-workshop/ in the Getting Started section.

pip install -r https://gist.github.com/cburdine/.../requirements.txt

Tutorial: Python Basics

• The print() function
• Arithmetic
• Types in Python
• Commenting your code
• Variables

Exercises: Python Basics

• Golden Ratio
• Quadratic Formula

Tutorial: Logic and Flow Control

• The Boolean type
• Comparison operators
• Conditional Statements

Exercises: Logic and Flow Control

• Classifying Chemical Compounds

Tutorial: Loops

• the while loop
• The for loop
• Iterating over lists

Exercises: Loops

• Fibbonacci Sequence
• Total Word and Character Count

Review

The print() statement

The print() function is useful for printing out values in Python:

print('Hello World!')

Hello World!

Arithmetic

Python code can be used to perform basic arithmetic operations:

2 + 2

4

print( (3 * (20 / 5)**3) - (0.125 * 64**(1/4)) )

191.64644660940672

Commenting your Code

• Comments are essential for making code readable:

# print the actual value of pi (to 10 decimal places):
print(3.1415926535)

# print an estimated value of pi using the arctan Taylor expansion:
#  pi = 4 * arctan(1) ~ 4*(1 - 1/3 + 1/5 - 1/7  + ...)
print(4 * (1 - 1/3 + 1/5 - 1/7 + 1/9 - 1/11 + 1/13))

3.1415926535
3.2837384837384844

Python Types

# This evaluates to "7" (int type)
print(4 + 3)

# This evaluates to "7.0" (float type):
print(21 / 3)

7
7.0

type('this is a string')

str

type(3.14159)

float

Variables

pi_approximation = 3.14 # float variable
number_of_steps = 100   # int variable
name = 'James T. Kirk'  # str variable

The Bool type

type(True)
type(False)

bool

x = True
y = False
z = True

x or (y and z)

True

Comparison Operators

x = 0.25
y = 1.23
z = 0.0

# check if x is outside the interval (0,1]:
print((x <= 0) or (1 < x))

False

Conditional Statements

numerator = 10.0
denominator = 2.0
quotient = 0.0

# perform division only if the denominator is nonzero:
if denominator != 0:
    quotient = numerator / denominator

print(quotient)

5.0

if/elif/else Statements

# initialize a numeric value:
value = 100.0

# print out the sign of the value:
if value < 0:
    print('Value is negative.')
elif value == 0:
    print('Value is zero.')
else:
    print('Value is positive.')

Value is positive.

Questions

Recommended Online Book Reading:

• Python Data Types
• Python Functions and Classes

Bring your questions to our next meeting tomorrow!