From 8a4b8f9a290158c18a1f04a80c18ea424d62d6eb Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 21 Aug 2024 18:10:39 +0100
Subject: [PATCH] formatter: Add inline python requirements ala PEP 722

You can now run the formatter with uv or pipx directly as:

`uv run autoformat.py`

Python dependencies will be installed automatically.
---
 .github/workflows/gfortran.yml | 12 +++++++-----
 autoformat.py                  | 11 +++++++++--
 src/h2o_cvrqd.f                | 22 +---------------------
 3 files changed, 17 insertions(+), 28 deletions(-)

diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml
index 440a913b..32f3fc58 100644
--- a/.github/workflows/gfortran.yml
+++ b/.github/workflows/gfortran.yml
@@ -34,13 +34,15 @@ jobs:
       with:
         python-version: '3.11'
 
-    - name: Install fprettify dependencies
-      run: pip install configargparse
+    - name: Set up uv
+      # Install a specific uv version using the installer
+      run: curl -LsSf https://astral.sh/uv/0.3.0/install.sh | sh
 
-    - name: Run fprettify
+    - name: Run formatter (using uv)
+      # uv ensures automatically that python dependencies are installed
       run: |
-        ./autoformat.py
-        f=`git ls-files -m`; if [[ -n $f ]];then echo -e "ERROR: Detected unformatted files:\n$f";exit 1;fi
+        uv run autoformat.py
+        f=`git ls-files -m`; if [[ -n $f ]]; then echo -e "ERROR: Detected unformatted files:\n$f"; exit 1; fi
 
   basic_build:
     name: Basic build
diff --git a/autoformat.py b/autoformat.py
index e42a386d..433000f9 100755
--- a/autoformat.py
+++ b/autoformat.py
@@ -1,6 +1,13 @@
 #!/usr/bin/env python3
-# -*- coding: utf-8 -*-
-###############################################################################
+
+
+# /// script
+# requires-python = ">=3.6"
+# dependencies = [
+#     "configargparse",
+# ]
+# ///
+#############################################################################
 #    This file is part of fprettify.
 #    Copyright (C) 2016-2019 Patrick Seewald, CP2K developers group
 #
diff --git a/src/h2o_cvrqd.f b/src/h2o_cvrqd.f
index b1e24052..8d9f6dc4 100644
--- a/src/h2o_cvrqd.f
+++ b/src/h2o_cvrqd.f
@@ -1389,27 +1389,7 @@ SUBROUTINE cvps(V,rij1,rij2,rij3)
       data ifirst/0/
       if(ifirst.eq.0)then
        ifirst=1
-c       write(6,1)
-    1  format(/1x,'pes for h2o',
-     $        /1x,'by Harry Partridge and David W. Schwenke',
-     $        /1x,'submitted to J. Chem. Phys. Nov. 8, 1996')
-c       write(6,56)
-   56  format(/1x,'parameters before adjustment')
-c       write(6,55)phh1,phh2,deoh,alphaoh,roh
-   55  format(/1x,'two body potential parameters:',
-     $        /1x,'hh: phh1 = ',f10.1,' phh2 = ',f5.2,
-     $        /1x,'oh: deoh = ',f10.1,' alpha = ',f7.4,
-     $        ' re = ',f7.4)
-c       write(6,4)reoh,thetae,b1
-    4  format(/1x,'three body parameters:',
-     $        /1x,'reoh = ',f10.4,' thetae = ',f10.4,
-     $        /1x,'betaoh = ',f10.4,
-     $        /1x,'    i    j    k',7x,'c5z',9x,'cbasis',10x,'ccore',
-     $        10x,'crest')
-       do 2 i=1,245
-c        write(6,5)(idx(i,j)-1,j=1,3),c5z(i),cbasis(i),ccore(i),crest(i)
-c    5   format(1x,3i5,1p4e15.7)
-    2  continue
+    1  format(/1x,'CVRQD PES for H2O molecule')
 c
 c     remove mass correction from vrest
 c