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Commit 4eb2d39

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author
Zarko Ivkovic
committedJun 3, 2023
HF & DFT fixed, still no tests :( no print
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‎ccinput/packages/nwchem.py

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Original file line numberDiff line numberDiff line change
@@ -181,9 +181,6 @@ def handle_specifications(self):
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else :
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command = matched.group(1)
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block_name = spec[:matched.span(1)[0]-1]
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print(command)
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print("AA")
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print(block_name)
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if block_name == 'scf' :
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self.method_block += f"{command} \n"
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elif block_name == 'opt' or block_name == 'ts' :

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