ir gas phase example

examples/water-ir-gas-phase/.gitignore

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+water-ir-spectrum.zip
+pet-mad-xs-v1.5.0_SCAN_dipole.ckpt
+pet-mad-xs-v1.5.0_SCAN_dipole.pt
+vib/

examples/water-ir-gas-phase/README.rst

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+Vibrational IR spectrum of a single water molecule
+==================================================
+
+A laptop-friendly exercise: run gas-phase molecular dynamics of one water molecule with
+a machine-learned potential and dipole model, compute its infrared spectrum from the
+dipole autocorrelation, and use the Eckart frame to project out overall rotation and
+translation so that only the vibrational modes remain.

examples/water-ir-gas-phase/environment.yml

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+channels:
+  - metatensor
+  - conda-forge
+dependencies:
+  - python=3.12
+  - pip
+  - pip:
+    - metatrain==2026.2
+    - chemiscope==1.0.3
+    - matplotlib
+    - atomistic-cookbook-utils >=0.1,<0.2