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Expand file tree Collapse file tree Original file line number Diff line number Diff line change 1- # Installation
1+ ## Usage
22
3- As below. With ` pyenv ` .
3+ ### With standalone scripts
4+
5+ Install dependencies (using pyenv):
46
57``` bash
68pyenv local 3.10.13
@@ -9,11 +11,31 @@ source .venv-3.10.13/bin/activate
911pip install mattersim
1012```
1113
12- # Usage
13-
14- As below.
14+ Run the script(s):
1515
1616``` bash
1717source .venv-3.10.13/bin/activate
1818python < script_name.py>
1919```
20+
21+ ### With JupyterLab
22+
23+ Install dependencies:
24+
25+ ``` bash
26+ pyenv local 3.10.13
27+ python -m venv .venv-3.10.13
28+ source .venv-3.10.13/bin/activate
29+ pip install " mat3ra-api-examples[forcefields]"
30+ ```
31+
32+ As below. With ` pyenv ` .
33+
34+ ``` bash
35+ pyenv local 3.10.13
36+ python -m venv .venv-3.10.13
37+ source .venv-3.10.13/bin/activate
38+ pip install mattersim
39+ ```
40+
41+ See the included notebook.
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