combine_pair separate logfiles for diff pairs

Instead of one giant "flas" file

my_pyscf/mcscf/lasscf_async/combine.py

@@ -111,22 +111,28 @@ def __exit__(self, type, value, traceback):
             self.las.with_df.stdout = self.las_stdout
 
 def relax (las, kf, freeze_inactive=False, unfrozen_frags=None):
-    if unfrozen_frags is None: frozen_frags = []
+    flas_stdout = getattr (las, '_flas_stdout', None)
+    if unfrozen_frags is None:
+        frozen_frags = []
+        flas_tail = '.flas'
     else:
+        unfrozen_frags = tuple (sorted (unfrozen_frags)) # sorted
         frozen_frags = [i for i in range (las.nfrags) if i not in unfrozen_frags]
+        flas_stdout = flas_stdout.get (unfrozen_frags, None)
+        flas_tail = '.' + '.'.join ([str (s) for s in unfrozen_frags])
     log = lib.logger.new_logger (las, las.verbose)
-    flas_stdout = getattr (las, '_flas_stdout', None)
     if flas_stdout is None:
         output = getattr (las.mol, 'output', None)
         if not ((output is None) or (output=='/dev/null')):
-            flas_output = output + '.flas'
+            flas_output = output + flas_tail
             if las.verbose > lib.logger.QUIET:
                 if os.path.isfile (flas_output):
                     print('overwrite output file: %s' % flas_output)
                 else:
                     print('output file: %s' % flas_output)
             flas_stdout = open (flas_output, 'w')
-            las._flas_stdout = flas_stdout
+            if unfrozen_frags is None: las._flas_stdout = flas_stdout
+            else: las._flas_stdout[unfrozen_frags] = flas_stdout
         else:
             flas_stdout = las.stdout
     with flas_stdout_env (las, flas_stdout):

my_pyscf/mcscf/lasscf_async/lasscf_async.py

@@ -28,7 +28,7 @@ def kernel (las, mo_coeff=None, ci0=None, conv_tol_grad=1e-4,
     log = lib.logger.new_logger(las, verbose)
     t0 = (lib.logger.process_clock(), lib.logger.perf_counter())
     kf0 = las.get_keyframe (mo_coeff, ci0) 
-    las._flas_stdout = None # TODO: more elegant model for this
+    las._flas_stdout = {} # TODO: more elegant model for this
 
     ###############################################################################################
     ################################## Begin actual kernel logic ##################################
@@ -90,7 +90,7 @@ def kernel (las, mo_coeff=None, ci0=None, conv_tol_grad=1e-4,
     ################################### End actual kernel logic ###################################
     ###############################################################################################
 
-    if getattr (las, '_flas_stdout', None) is not None: las._flas_stdout.close ()
+    for key, val in las._flas_stdout.items (): val.close ()
     # TODO: more elegant model for this
     mo_coeff, ci1, h2eff_sub, veff = kf1.mo_coeff, kf1.ci, kf1.h2eff_sub, kf1.veff
     t1 = log.timer ('LASSCF {} macrocycles'.format (it), *t0)