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Add support for directories in cluster mol output #171

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Jul 31, 2024
Merged

Add support for directories in cluster mol output #171

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7 changes: 6 additions & 1 deletion vayesta/solver/hamiltonian.py
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Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
import os
import dataclasses
from typing import Optional

Expand Down Expand Up @@ -309,7 +310,11 @@ def pad(a, diag_val):
# Copy over all output controls from original mol object.
clusmol.verbose = self.orig_mf.mol.verbose
if self.orig_mf.mol.output is not None:
clusmol.output = f"f{self._fragment.id}_{self.orig_mf.mol.output}"
fid = self._fragment.id
output = self.orig_mf.mol.output
dirname = os.path.dirname(output)
basename = os.path.basename(output)
clusmol.output = os.path.join(dirname, f"f{fid}_{basename}")
self.log.debugv("Setting solver output file to %s", clusmol.output)
# Set information as required for our cluster.
clusmol.nelec = self.nelec
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