MRChem launcher (#299)

* Move code reference docs to programmers dir

* Move manual into users dir

* Rewrite how to run MRChem

* Fix schemas and move to doc/users

* Revert dipole moment by default

* Update autogenerated input reference

* Update installation instructions

* Add module environments to tools

* Remove old tools

* Update requirements.txt

* Add Betzy build script

* Add Stallo build script

* Add Fram build script

* Tweak orbital_vector unit test

* Add Saga build script

* Pythonify dumping of user input to terminal

* Update pilot input

* Add option to print to stdout

* Adjust file name in MPI print

* Update tests to new output file convention

* Remove option to print input

* Add --launcher option to mrchem.in

* Fix paths in tools

* Fix condition for making output file

* Fix file name for final JSON dump

* Add doc on --stdout

* Fix doc rendering

* Fix tools

* Remove gauge origin from Molecule

* Add line and surf plot options

* Remove unused DFT options

* Fix plotter input

* Fix test inputs

* Change to absolute energy convergence threshold

* Larger world_size default

* Angstrom units in plotting ranges

* Increase KAIN default to 5

* Fix template.yml typo

* Update user input doc

* Update input schema

* Update input template and referece doc

* Don't render empty output file doc

* Change input keyword nuc_prec -> nuclear_prec

* Update user input doc

* Remove cruft

* Address comments from roberto

* Double world_size in case angstrom

* Update pilot input

* Fix some typos

* Remove scaling factor

* Adjust world_size in test with angstrom

Co-authored-by: Stig Rune Jensen <[email protected]>

doc/index.rst

@@ -81,6 +81,5 @@ Upcoming features:
    :maxdepth: 2
 
    installation
-   mrchem_manual
-   input_reference
-   code_reference/classes-and-functions
+   users/manual
+   programmers/manual