From 5f3563d78bb1d04bf8c05ba04326bd8bcbd82110 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Petr=20Kr=C3=A1l?= <petr@inuits.eu>
Date: Tue, 15 Oct 2024 11:01:16 +0200
Subject: [PATCH] adding easyconfigs: CPPE-0.3.3a0-GCC-12.3.0.eb

---
 .../c/CPPE/CPPE-0.3.3a0-GCC-12.3.0.eb         | 54 +++++++++++++++++++
 1 file changed, 54 insertions(+)
 create mode 100644 easybuild/easyconfigs/c/CPPE/CPPE-0.3.3a0-GCC-12.3.0.eb

diff --git a/easybuild/easyconfigs/c/CPPE/CPPE-0.3.3a0-GCC-12.3.0.eb b/easybuild/easyconfigs/c/CPPE/CPPE-0.3.3a0-GCC-12.3.0.eb
new file mode 100644
index 000000000000..20546f2fca5b
--- /dev/null
+++ b/easybuild/easyconfigs/c/CPPE/CPPE-0.3.3a0-GCC-12.3.0.eb
@@ -0,0 +1,54 @@
+easyblock = 'CMakeMake'
+
+name = 'CPPE'
+version = '0.3.3a0'
+
+homepage = 'https://github.com/maxscheurer/cppe'
+description = """CPPE is an open-source, light-weight C++ and Python library for Polarizable
+Embedding (PE)1,2 calculations. It provides an easy-to-use API to implement PE
+for ground-state self-consistent field (SCF) calculations and post-SCF methods.
+A convenient Python interface is also available."""
+
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
+
+source_urls = ['https://github.com/maxscheurer/cppe/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['6dc3f863b5b7ffd1c049bf06e5d148bfdd08fc1c1aa2f5a506f211022628e2c3']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pybind11', '2.11.1'),
+    ('Ninja', '1.11.1'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+]
+
+exts_defaultclass = 'PythonPackage'
+exts_default_options = {
+    'download_dep_fail': True,
+    'use_pip': True,
+}
+exts_list = [
+    ('scikit_build_core', '0.10.7', {
+        'source_urls': [PYPI_SOURCE],
+        'source_tmpl': SOURCE_PY3_WHL,
+        'checksums': ['5e13ab7ca7c3c6dd019607c3a6f53cba67dade8757c4c4f75b459e2f90e4dbc3'],
+    }),
+    ('cppe', version, {
+        'source_urls': ['https://github.com/maxscheurer/cppe/archive/'],
+        'source_tmpl': 'v%(version)s.tar.gz',
+        'checksums': checksums
+    }),
+]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+moduleclass = 'chem'