fix: deal with cython, numpy, scipy dependencies before running setup…

….py - use pyproject.toml file

.eggs/README.txt

@@ -0,0 +1,6 @@
+This directory contains eggs that were downloaded by setuptools to build, test, and run plug-ins.
+
+This directory caches those eggs to prevent repeated downloads.
+
+However, it is safe to delete this directory.
+

.gitignore

@@ -10,3 +10,5 @@ __pycache__
 *.html
 *.traj
 .coverage
+build
+*venv

pyproject.toml

@@ -0,0 +1,10 @@
+[build-system]
+requires = [
+    "setuptools >= 54.2.0",
+    "setuptools_scm >= 2.0.0, <3",
+    "cython >= 0.29.23",
+    "numpy",
+    "scipy"
+]
+
+build-backend = "setuptools.build_meta"

requirements.txt

@@ -2,4 +2,4 @@ numpy>=1.14.0
 scipy>=1.1.0
 ase>=3.18.0
 jax>=0.2.3
-jaxlib>=0.1.56
+jaxlib>=0.1.56

setup.py

@@ -12,13 +12,13 @@
     from Cython.Build import cythonize
 except ImportError:
     use_cython = False
+
 else:
     use_cython = True
 
 cy_suff = '.pyx' if use_cython else '.c'
 
 cy_files = [
-    ['force_match'],
     ['utilities', 'blas'],
     ['utilities', 'math'],
 ]