diff --git a/easybuild/easyconfigs/p/pmx/pmx-2.0-foss-2020b-Python-2.7.18.eb b/easybuild/easyconfigs/p/pmx/pmx-20241209-foss-2023b.eb
index 00f2bd3ae2..2d7d95cf93 100644
--- a/easybuild/easyconfigs/p/pmx/pmx-2.0-foss-2020b-Python-2.7.18.eb
+++ b/easybuild/easyconfigs/p/pmx/pmx-20241209-foss-2023b.eb
@@ -1,32 +1,35 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'pmx'
-version = '2.0'
-versionsuffix = '-Python-%(pyver)s'
+version = '20241209'
+local_commit = '09b57c6'  # develop branch
 
-homepage = 'https://github.com/deGrootLab/pmx'
-description = """pmx (formerly pymacs) is a small bunch of classes to
-read structure files such as pdb or gro and trajectory data in gromacs
-xtc format. Over the years it has been extended towards a versatile
-(bio-) molecular structure manipulation package with some additional
-functionalities, e.g. gromacs file parsers and scripts for setup and
-analysis of free energy calculations."""
+homepage = 'https://degrootlab.github.io/pmx/'
+description = "Toolkit for free-energy calculation setup/analysis and biomolecular structure handling."
 
-toolchain = {'name': 'foss', 'version': '2020b'}
-
-sources = [SOURCE_TAR_GZ]
-checksums = ['323dd5091c62255f1f6cbfc6b4869ef9672a188ce7e3439ed1bb6e9cf2c3804c']
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 dependencies = [
-    ('Python', '2.7.18'),
-    ('SciPy-bundle', '2020.11', versionsuffix),
-    ('matplotlib', '2.2.5', versionsuffix),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('matplotlib', '3.8.2'),
 ]
 
-download_dep_fail = True
 use_pip = True
 sanity_pip_check = True
 
-sanity_check_commands = ['pmx --help']
+exts_list = [
+    (name, version, {
+        'source_urls': ['https://github.com/deGrootLab/pmx/archive/'],
+        'sources': [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}],
+        'checksums': ['b76d64a54fd05cb859d5bb4799f0929c9af3f789a2277d699a08962fbe6c4075'],
+    }),
+]
+
+sanity_check_commands = [
+    "python -c 'from pmx.gmx import set_gmxlib; set_gmxlib()'",
+    'pmx --help',
+    'echo "no" | pmx gmxlib',
+]
 
-moduleclass = 'tools'
+moduleclass = 'bio'