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Input generator #2

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Input generator #2

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b422c82
Raise NotImplementedError when trying to use CLI. it is not functional.
Mar 16, 2022
ce29141
Removed mendeleev import
Mar 16, 2022
88986e9
Removed code since it was not updated to the python API. Raise except…
Mar 21, 2022
8ffaaec
Made separate class for storing the input reference, and simplified t…
Mar 21, 2022
e76cad8
Updated zora template to adhere to the new zora input format, plus so…
Mar 21, 2022
2f7e401
Added option for hiding default keyword values
Mar 22, 2022
1619569
Added a template base class from which all templates inherit.
Mar 22, 2022
da27cf4
Fixed bug in the generation of non-default input files.
Mar 22, 2022
74b5fae
Fixed bug where molecule was not set properly
Mar 22, 2022
3ad2886
Removed whitespace
Mar 22, 2022
9f9ba5f
Set default orbital_thrs to worldprec x 10
Mar 24, 2022
b472427
Not add default Molecule section, as this overwrites any passed to th…
Mar 24, 2022
1328bac
Added functionality for trying to read in XYZ comment as charge,mult,…
Mar 30, 2022
cd9a42e
rebasing
Apr 20, 2022
fa79184
rebasing
Apr 20, 2022
841ee49
Updated ZORA template to new input template with constants
May 10, 2022
1470392
Removed bug where the light speed was set explicitly to -1.0. This no…
Jun 22, 2022
ede9fc7
Bugfix. light_speed is not a member variable.
Jun 22, 2022
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2 changes: 1 addition & 1 deletion input_generator/NH3O.xyz
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
5
name=NH3O charge=0 multiplicity=1
0 1 angstrom
N 0.0000000000 0.0000000000 -0.5344777797
H -0.9458001927 0.0000000000 -0.9350779673
H 0.4729000069 -0.8190998435 -0.9350776619
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85 changes: 0 additions & 85 deletions input_generator/mrchem_input_cli.py
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