Add an API to dump system info

sunqm · Feb 11, 2024 · 3540f3b · 3540f3b
1 parent 6f8ce43
commit 3540f3b
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Showing 2 changed files with 22 additions and 16 deletions.
diff --git a/pyscf/gto/mole.py b/pyscf/gto/mole.py
@@ -25,9 +25,7 @@
 import sys
 import types
 import re
-import platform
 import gc
-import time
 
 import json
 import ctypes
@@ -2695,7 +2693,6 @@ def gto_norm(self, l, expnt):
 
     def dump_input(self):
         import __main__
-        import pyscf
         if hasattr(__main__, '__file__'):
             try:
                 filename = os.path.abspath(__main__.__file__)
@@ -2709,19 +2706,9 @@ def dump_input(self):
             except IOError:
                 logger.warn(self, 'input file does not exist')
 
-        self.stdout.write('System: %s  Threads %s\n' %
-                          (str(platform.uname()), lib.num_threads()))
-        self.stdout.write('Python %s\n' % sys.version)
-        self.stdout.write('numpy %s  scipy %s\n' %
-                          (numpy.__version__, scipy.__version__))
-        self.stdout.write('Date: %s\n' % time.ctime())
-        self.stdout.write('PySCF version %s\n' % pyscf.__version__)
-        info = lib.repo_info(os.path.join(__file__, '..', '..'))
-        self.stdout.write('PySCF path  %s\n' % info['path'])
-        if 'git' in info:
-            self.stdout.write(info['git'] + '\n')
-
-        self.stdout.write('\n')
+        self.stdout.write('\n'.join(lib.misc.format_sys_info()))
+
+        self.stdout.write('\n\n')
         for key in os.environ:
             if 'PYSCF' in key:
                 self.stdout.write('[ENV] %s %s\n' % (key, os.environ[key]))

diff --git a/pyscf/lib/misc.py b/pyscf/lib/misc.py
@@ -22,6 +22,8 @@
 
 import os
 import sys
+import time
+import platform
 import warnings
 import tempfile
 import functools
@@ -30,6 +32,7 @@
 import collections
 import ctypes
 import numpy
+import scipy
 import h5py
 from threading import Thread
 from multiprocessing import Queue, Process
@@ -1303,6 +1306,22 @@ def git_info(repo_path):
         pass
     return orig_head, head, branch
 
+def format_sys_info():
+    '''Format a list of system information for printing.'''
+    import pyscf
+    info = repo_info(os.path.join(__file__, '..', '..'))
+    result = [
+        f'System: {platform.uname()}  Threads {num_threads()}',
+        f'Python {sys.version}',
+        f'numpy {numpy.__version__}  scipy {scipy.__version__}',
+        f'Date: {time.ctime()}',
+        f'PySCF version {pyscf.__version__}',
+        f'PySCF path  {info["path"]}',
+    ]
+    if 'git' in info:
+        result.append(info['git'])
+    return result
+
 
 def isinteger(obj):
     '''