Merge pull request easybuilders#18777 from maxim-masterov/ASE_2023a

{chem}[foss/2023a] ASE v3.22.1, Flask v2.3.3, scikit-build-core v0.5.0, spglib-python v2.1.0

easybuild/easyconfigs/a/ASE/ASE-3.22.1-foss-2023a.eb

@@ -0,0 +1,63 @@
+easyblock = 'PythonBundle'
+
+name = 'ASE'
+version = '3.22.1'
+
+homepage = 'https://wiki.fysik.dtu.dk/ase'
+description = """ASE is a python package providing an open source Atomic Simulation Environment
+ in the Python scripting language.
+
+From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
+in C of functions in ASE.  ASE uses it automatically when installed."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('Flask', '2.3.3'),
+    ('matplotlib', '3.7.2'),
+    ('Tkinter', '3.11.3'),
+    ('spglib-python', '2.1.0'),  # optional
+]
+
+sanity_pip_check = True
+use_pip = True
+
+exts_list = [
+    ('pytest-mock', '3.11.1', {
+        'checksums': [
+            '7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f',
+        ]
+    }),
+    ('ase', version, {
+        'patches': [
+            'ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch',
+            'ASE-3.22.1-Compatibility-with-pytest-part-2.patch',
+            'ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch',
+            'ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch',
+        ],
+        'checksums': [
+            '004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432',
+            '8184765ecc9e14081b183fee5c4470da716d77caa67c25164018ac1fdd225eac',
+            '3a3473912f5f96ffc625119d87227781ba4ea581de15d4af6a58ba960cdf4601',
+            'c1cb07160b063d432f098efd40dd4b3c9f015b7966572c838a908613a482e0c8',
+            '2a05f98291dc970cb759904988783d1ecc3512ba6a0da852af1d3205667b398d',
+        ]
+    }),
+    ('ase-ext', '20.9.0', {
+        'checksums': [
+            'a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed',
+        ]
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+# make sure Tkinter is available, otherwise 'ase gui' will not work
+sanity_check_commands = ["python -c 'import tkinter' "]
+
+moduleclass = 'chem'

easybuild/easyconfigs/f/Flask/Flask-2.3.3-GCCcore-12.3.0.eb

@@ -0,0 +1,44 @@
+easyblock = 'PythonBundle'
+
+name = 'Flask'
+version = '2.3.3'
+
+homepage = 'https://www.palletsprojects.com/p/flask/'
+description = """
+Flask is a lightweight WSGI web application framework. It is designed to make
+getting started quick and easy, with the ability to scale up to complex
+applications.
+This module includes the Flask extensions: Flask-Cors"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+
+builddependencies = [
+    ('binutils', '2.40'),
+]
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+]
+
+sanity_pip_check = True
+use_pip = True
+
+exts_list = [
+    ('itsdangerous', '2.1.2', {'checksums': ['5dbbc68b317e5e42f327f9021763545dc3fc3bfe22e6deb96aaf1fc38874156a']}),
+    ('werkzeug', '2.3.7', {'checksums': ['2b8c0e447b4b9dbcc85dd97b6eeb4dcbaf6c8b6c3be0bd654e25553e0a2157d8']}),
+    ('asgiref', '3.7.2', {'checksums': ['9e0ce3aa93a819ba5b45120216b23878cf6e8525eb3848653452b4192b92afed']}),
+    ('blinker', '1.6.2', {'checksums': ['4afd3de66ef3a9f8067559fb7a1cbe555c17dcbe15971b05d1b625c3e7abe213']}),
+    ('flask', version, {'checksums': ['09c347a92aa7ff4a8e7f3206795f30d826654baf38b873d0744cd571ca609efc']}),
+    ('Flask-Cors', '4.0.0', {'checksums': ['f268522fcb2f73e2ecdde1ef45e2fd5c71cc48fe03cffb4b441c6d1b40684eb0']}),
+    ('cachelib', '0.10.2', {'checksums': ['593faeee62a7c037d50fc835617a01b887503f972fb52b188ae7e50e9cb69740']}),
+    ('Flask-Session', '0.5.0', {'checksums': ['190875e6aebf2953c6803d42379ef3b934bc209ef8ef006f97aecb08f5aaeb86']}),
+]
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ['%(namelower)s --version']
+
+moduleclass = 'lib'

easybuild/easyconfigs/s/scikit-build-core/scikit-build-core-0.5.0-GCCcore-12.3.0.eb

@@ -0,0 +1,33 @@
+easyblock = 'PythonBundle'
+
+name = 'scikit-build-core'
+version = '0.5.0'
+
+homepage = 'https://scikit-build.readthedocs.io/en/latest/'
+description = """Scikit-build-core is a complete ground-up rewrite of scikit-build on top of
+modern packaging APIs. It provides a bridge between CMake and the Python build
+system, allowing you to make Python modules with CMake."""
+
+toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+
+builddependencies = [
+    ('binutils', '2.40'),
+    ('hatchling', '1.18.0'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('CMake', '3.26.3'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('scikit_build_core', version, {
+        'checksums': ['a42a95029b34b5cf892855342d9b9445c774cb797fcb24c8fc4c2fb42b18dfca'],
+    }),
+]
+
+moduleclass = 'lib'

easybuild/easyconfigs/s/spglib-python/spglib-python-2.1.0-gfbf-2023a.eb

@@ -0,0 +1,32 @@
+easyblock = 'PythonBundle'
+
+name = 'spglib-python'
+version = '2.1.0'
+
+homepage = 'https://pypi.python.org/pypi/spglib'
+description = "Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C."
+
+toolchain = {'name': 'gfbf', 'version': '2023a'}
+
+builddependencies = [
+    ('scikit-build-core', '0.5.0'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+]
+
+sanity_pip_check = True
+use_pip = True
+
+exts_list = [
+    ('pyproject-metadata', '0.7.1', {
+        'checksums': ['0a94f18b108b9b21f3a26a3d541f056c34edcb17dc872a144a15618fed7aef67'],
+    }),
+    ('spglib', version, {
+        'checksums': ['8143545fdffc11fbcda4d705a6b6bcd4889de9bc3524b78df866a36dd0de0a4b'],
+    }),
+]
+
+moduleclass = 'chem'