Print information about the external environments#408

Merged

stigrj merged 34 commits intoMRChemSoft:masterfrom Brakjen:solvent-printouts

Jul 8, 2022

+620-204

Commits on Jul 8, 2022

Added functionality for determining the an environment label for displaying SCF solver settings.

Anders Brakestad
authored and
stigrj
committed
Pass unique_ptr by value to ReactionOperator

Stig Rune Jensen
authored and
stigrj
committed
Added option for right-aligning text printing, and for adding a spacing buffer when printing long text or scalar names

Anders Brakestad
authored and
stigrj
committed
Print information concerning the environment. An aggregated env label is printed in SCF solver settings, and a larger table is printed of some key SCRF settings.

Anders Brakestad
authored and
stigrj
committed
Fixes suggested by stig: Typo, integer print, and newlines.

Anders Brakestad
authored and
stigrj
committed
Added a method for printing json objects that automatically adjusts the space needed for its keys, with option for right and left-aligning the values.

Anders Brakestad
authored and
stigrj
committed
Use the json print method for printing SCRF settings.

Anders Brakestad
authored and
stigrj
committed
Undo modifications to printing text and scalars.

Anders Brakestad
authored and
stigrj
committed
Remove ralign traces in text, and add a check for too long names in json print.

Anders Brakestad
authored and
stigrj
committed
Print information about the solvation cavity if SCRF is requested.

Anders Brakestad
authored and
stigrj
committed
Shortened some names in SCRF printout.

Anders Brakestad
authored and
stigrj
committed
Removed print statements of solvation and SCRF.

Anders Brakestad
authored and
stigrj
committed
Modified json printer to have one empty space at start and stop, and to align with other print sections if possible.

Anders Brakestad
authored and
stigrj
committed
Remove duplicated json printer, uncomment unnecessary line.

Anders Brakestad
authored and
stigrj
committed
Print information about the cavity if solvation is requested.

Anders Brakestad
authored and
stigrj
committed
Use tilde separators when printing physical constants.

Anders Brakestad
authored and
stigrj
committed
Print SCRF settings when solvent is requested.

Anders Brakestad
authored and
stigrj
committed
Fix typo in docstring

Anders Brakestad
authored and
stigrj
committed
Added a tilde headline to the printed table.

Anders Brakestad
authored and
stigrj
committed
Add separate headlines for initial guess and and SCF, and remove printCavity statement.

Anders Brakestad
authored and
stigrj
committed
Added option for right-aligning text prints.

Anders Brakestad
authored and
stigrj
committed
Added option for right-aligning text prints.

Anders Brakestad
authored and
stigrj
committed
Added getter for the permittivity.

Anders Brakestad
authored and
stigrj
committed
Updated the parameter printout.

Anders Brakestad
authored and
stigrj
committed
Added functionality for printint permittivity and cavity parameters.

Anders Brakestad
authored and
stigrj
committed
Print SCRF and cavity/permittivity parameters at the start of an SCF run if solvent is requested.

Anders Brakestad
authored and
stigrj
committed
Use capitalized True/False in bool printout.

Anders Brakestad
authored and
stigrj
committed
Add print_level escape to print_utils::json
stigrj
committed
Add local print level to Accelerator
stigrj
committed
Add average option to get_nodes and get_sizes
stigrj
committed
Name change print::centeredText -> centered_text
stigrj
committed
Streamline printed output
stigrj
committed
Remove unnecessary Lowdin in core guess
stigrj
committed
Update gitignore
stigrj
committed

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Print information about the external environments#408

Commits on Jul 8, 2022

Added functionality for determining the an environment label for displaying SCF solver settings.

Pass unique_ptr by value to ReactionOperator

Added option for right-aligning text printing, and for adding a spacing buffer when printing long text or scalar names

Print information concerning the environment. An aggregated env label is printed in SCF solver settings, and a larger table is printed of some key SCRF settings.

Fixes suggested by stig: Typo, integer print, and newlines.

Added a method for printing json objects that automatically adjusts the space needed for its keys, with option for right and left-aligning the values.

Use the json print method for printing SCRF settings.

Undo modifications to printing text and scalars.

Remove ralign traces in text, and add a check for too long names in json print.

Print information about the solvation cavity if SCRF is requested.

Shortened some names in SCRF printout.

Removed print statements of solvation and SCRF.

Modified json printer to have one empty space at start and stop, and to align with other print sections if possible.

Remove duplicated json printer, uncomment unnecessary line.

Print information about the cavity if solvation is requested.

Use tilde separators when printing physical constants.

Print SCRF settings when solvent is requested.

Fix typo in docstring

Added a tilde headline to the printed table.

Add separate headlines for initial guess and and SCF, and remove printCavity statement.

Added option for right-aligning text prints.

Added option for right-aligning text prints.

Added getter for the permittivity.

Updated the parameter printout.

Added functionality for printint permittivity and cavity parameters.

Print SCRF and cavity/permittivity parameters at the start of an SCF run if solvent is requested.

Use capitalized True/False in bool printout.

Add print_level escape to print_utils::json

Add local print level to Accelerator

Add average option to get_nodes and get_sizes

Name change print::centeredText -> centered_text

Streamline printed output

Remove unnecessary Lowdin in core guess

Update gitignore