From e237289bb69412fb529200cff8cd0909fe758e7f Mon Sep 17 00:00:00 2001
From: Shehan Parmar <parmar@gatech.edu>
Date: Fri, 6 Feb 2026 15:38:46 -0500
Subject: [PATCH] Add pympfit.yaml for PyMPFIT project details

---
 software/pympfit.yaml | 14 ++++++++++++++
 1 file changed, 14 insertions(+)
 create mode 100644 software/pympfit.yaml

diff --git a/software/pympfit.yaml b/software/pympfit.yaml
new file mode 100644
index 0000000..d6edcff
--- /dev/null
+++ b/software/pympfit.yaml
@@ -0,0 +1,14 @@
+name: pympfit
+description: "PyMPFIT provides a comprehensive suite of tools for training the partial charges of molecules against quantum chemical Gaussian distributed multipole analysis (GDMA) data. Features include multi-molecule constrained optimization and Bayesian virtual site fitting."
+repository: https://github.com/shehan807/pympfit
+languages:
+  - Python
+link: https://pympfit.readthedocs.io/en/latest/
+docs: https://pympfit.readthedocs.io/
+licenses:
+  - MIT
+tags:
+  - Quantum Chemistry
+  - Partial Charge Assignment
+  - Machine Learning
+  - Python