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

@@ -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

autoformat.py

@@ -1,6 +1,13 @@
 #!/usr/bin/env python3
-# -*- coding: utf-8 -*-
-###############################################################################
+
+# /// script
+# requires-python = ">=3.6"
+# dependencies = [
+#     "configargparse",
+#     "importlib-metadata ; python_full_version < '3.8'",
+# ]
+# ///
+##############################################################################
 #    This file is part of fprettify.
 #    Copyright (C) 2016-2019 Patrick Seewald, CP2K developers group
 #

src/force_h2o.F90

@@ -59,7 +59,7 @@ subroutine force_h2o(x, y, z, fx, fy, fz, eclas, natom, nbeads)
          call force_h2o_schwenke(x, y, z, fx, fy, fz, eclas, natom, nbeads)
       else if (h2opot == 'cvrqd') then
          call force_h2o_cvrqd(x, y, z, fx, fy, fz, eclas, natom, nbeads)
-         call fatal_error(__FILE__, __LINE__, 'Numerical forces not yet implemented!')
+         !call fatal_error(__FILE__, __LINE__, 'Numerical forces not yet implemented!')
       else
          call fatal_error(__FILE__, __LINE__, 'Potential '//trim(h2opot)//' not implemented')
       end if

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