* master: (61 commits)
  Config: Changes new programs from job to task config
  Config: JobConfig -> TaskConfig
  Config: Adds nodes to config
  entos: Black reformat of entos.py and added @using_entos mark
  PR comments
  PR comments: TYPE_CHECKING, formatting, reduce redundant code
  entos: Added entos_policy to the input file
  entos: Updated commit for qcengine_records_commit
  hessparse and compute: Forgotten imports
  entos: Begun adding support for xtb in the entos Harness
  entos: Removed soon to be deprecated option
  entos: Added entos to the test_standard_suite_hf and did some minor cleanup in the entos Harness
  entos: Starting to add HF command to entos
  Fixed typo in error name
  Multiple changes based on review
  Gamess: replace print statements with logging
  Entos: add hessian and xtb support
  Parse named properties out of NWChem output
  Get more of the relevant fields from output
  Removed unncessary "pass" statement
  ...

- Total energy is returned when using DFT.
- `commands` now contains the full PATH to the orca binary. That is
   important to run the binary in paralell mode.
- Removal/commenting of unused stuff.

* upstream/master:
  Qchem: SCF-> Total energy in the final basis set for correctly catching -D, etc.
  Qchem: PR comments
  Testing: Finishes up using conversion on several straglers
  Testing: Applies new using strategy to all files
  Testing: New using strategy
  Psi4: Fixes issue with HF3c execution
  PR comments
  PR comments: parse logfile for fields not available in QCSCR also, fix dipole parsing
  nwc: add hessian file; minor testing updates (MolSSI#177)
  PR comments: use qcel's NUMBER regex also, blacken and isort
  fix test until next qcel version
  PR comments: added ability to ingest logfile+QCSCR
  Blacken QCEngine
  PR comments: rename input, refactor NUMBER into regex snippet file
  Update QCENGINE_RECORDS_COMMIT
  Update QCENGINE_RECORDS_COMMIT
  Qchem: add tests for log parser for archival data
  Qchem: add log parser for archival data

- Cleaned up unneeded comments.
- Added support for HF method.
- Parallel computation support using %pal.
- Black beautification.

* master: (21 commits)
  Docs: Changelog 0.13.0 extension
  Psi4: Ensures output data for psi4, fixes MolSSI#176
  Docs: Adds v0.13.0 changelog
  Lint: Fixes GHA routine
  Testing: Canonicalizes from testing, closes MolSSI#193
  Lint: Adds a GHA action to check for Black
  GitHub: Updates tempaltes to QCArchive standard
  Lint: Blackens code base
  Addresses MolSSI#186
  Improved MPI support
  Clarified documentation
  Improved documentation and type checking for node configuration
  Added ability to forward output from popen
  Documentation for configs needed for node-parallel tasks
  Removed unused import
  Bug fix: Use integer division not floating point
  Read from both stderr and stdout to prevent buffer deadlock
  Bug fix: Memory is per MPI rank
  Bug fix: Missing task configuration when making mpi command
  Improved warnings for when multi-node jobs are misconfigured
  ...

* master:
  NWCHEM: parse dispersion_correction output from psivar/ fix bug
  Read Dispersion Energy from nwchem output file and add it to psivar
  Update harvester.py

* master: (29 commits)
  CI for NWChem (MolSSI#212)
  Make sure input extras tags get to the output
  Added NWChem to the canonical harness tests
  Calls to rtdb must use all threads
  Remove assumption that NWChem uses original order of atoms
  Fixed test for cores_per_rank
  Correctly determine memory sizes, when MPI should be used
  Account for cores_per_rank when computing total ranks
  Added a more difficult test for the nwchem hessian
  Read hessian array in proper order
  Use pep8 variable names
  Rotate gradients and hessian to match input molecule
  Linted with black
  Added Hessian support and improved gradient accuracy
  Allow for methods that are combinations of several functionals
  psi4 windows version and outfile psiapi mode (MolSSI#201)
  NWCHEM:  added keyword dft to xc_functionals list.  If method == "dft" (MolSSI#204)
  entos: Updated QCER hash and program_overview.rst
  black reformatting
  entos: AO reordering added to unrestricted wavefunction properties
  ...

- Removed Molpro references.
- Removed restricted/unrestricted case guessing.

- `conversion_factor()` function used to convert from eV to Hartree.
- cclib is just imported when invoking `.parse_output()`.
- `.get_gradient()` renamed to `._get_gradient()` so that it becomes
  a private function.

* origin/master:
  simplify
  better error message from get_program, closes MolSSI#213
  pass for psi w/o --module
  prep env for psithon or psiapi, get the other for free
  psithon _or_ psiapi for p4

* master: (40 commits)
  Docs: Minor changelog tweaks based on comments
  remove the  unnecessary if else blocks
  Docs: Cleans up code blocks
  OpenMM: Switches method/basis as discussed
  Docs: Adds notes on molecular mechancs programs
  Docs: Patches up doc errors
  Docs: Adds OpenMM to the overview
  Docs: Adds 0.14.0 changelog
  fix logic only check Nalpha ==Nbeta if already in psivar
  OpenMM: Now requires openforcefield as well
  make psi4 harness safe for psiapi file cleaning
  CI: Re-enables TorchANI CI testing
  CI: Removes duplicate RDKit build
  OpenMM: Adds tests for other openff, ffs
  Psi4: Bumps dev branch to 500
  Testing: Patches up tests after QCElemental sparse molecule changes
  OpenMM: Fixes forces and adds an optimization example
  OpenMM: Adds openmm tests to canonical tests
  OpenMM: Simplifies method/basis in accordance with MolSSI#192
  OpenMM: Testing now depends on rdkit
  ...

* master:
  fixed format
  add procedure for pyberny geometry optimizer
  Add MDI version check
  Linted mdi_server.py
  Update to support MDI v1.1.3
  added optional param for execute: exit_code
  add conda-envs readme
  fixing my h20v2 mistake
  add homo lumo test
  added homo lumo test
  caputure +- 0 and exponent all at once, remove if-else
  format
  comment for clarity
  if else for for +/- exponent