Merge branch 'main' of github.com:prody/ProDy into rtbtools_upgrade_fix

jamesmkrieger · Sep 27, 2024 · 2ea3ba4 · 2ea3ba4
2 parents 117e69b + e769fbc
commit 2ea3ba4
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Showing 3 changed files with 9 additions and 3 deletions.
diff --git a/prody/utilities/eigtools.py b/prody/utilities/eigtools.py
@@ -40,7 +40,13 @@ def _eigh(M, eigvals=None, turbo=True):
             if eigvals:
                 turbo = False
             if not issparse(M):
-                values, vectors = linalg.eigh(M, turbo=turbo, eigvals=eigvals)
+                try:
+                    values, vectors = linalg.eigh(M, turbo=turbo, eigvals=eigvals)
+                except TypeError:
+                    if turbo:
+                        values, vectors = linalg.eigh(M, driver='evd', subset_by_index=eigvals)
+                    else:
+                        values, vectors = linalg.eigh(M, subset_by_index=eigvals)
             else:
                 try:
                     from scipy.sparse import linalg as scipy_sparse_la

diff --git a/pyproject.toml b/pyproject.toml
@@ -1,2 +1,2 @@
 [build-system]
-requires = ["setuptools", "wheel", "numpy>=1.10,<2", "pyparsing<=3.1.1", "scipy<=1.13.1"]
+requires = ["setuptools", "wheel", "numpy>=1.10,<2", "pyparsing<=3.1.1", "scipy"]
diff --git a/setup.py b/setup.py
@@ -16,7 +16,7 @@
 if sys.version_info[:2] == (2, 7) or sys.version_info[:2] <= (3, 5):
     INSTALL_REQUIRES=['numpy>=1.10', 'biopython<=1.76', 'pyparsing', 'scipy']
 else:
-    INSTALL_REQUIRES=['numpy>=1.10,<2', 'biopython', 'pyparsing<=3.1.1', 'scipy<=1.13.1', 'setuptools']
+    INSTALL_REQUIRES=['numpy>=1.10,<1.24', 'biopython', 'pyparsing<=3.1.1', 'scipy', 'setuptools']
 
 if sys.version_info[0] == 3 and sys.version_info[1] < 6:
     sys.stderr.write('Python 3.5 and older is not supported\n')