psi4 windows version and outfile psiapi mode

[loriab]

Description

Fixes in conjunction with psi4 ddd. Still needs printing cleared out, after I confirm working.

Changelog description

• Switch psi4 --version collection to only grab the last line. This should fix version collection on Windows #200, but I can't say for sure because chocolatey is down again.
• Use an independent tmpdir for each psi4 run in psiapi mode, not just exe.
• Reset the scratch dir for psi4 in psiapi mode, so set guess read in distributed driver has a chance.
• Add a connection to a postclean kwarg to cleanup the qcschema_tmpfile at end of routine (suitable for psiapi) rather than at atexit

Status

• Code base linted
• Ready to go SQUASH!

[codecov]

Codecov Report

Merging #201 into master will decrease coverage by 0.01%.
The diff coverage is 66.66%.

[dgasmith]

Squash merge when you are ready.

[loriab]

This PR will also end up fixing the Windows error in execute below, though I haven't yet identified the minimum fix.

Traceback (most recent call last):
  File "D:\a\1\b\install\bin\psi4", line 331, in <module>
    exec(content)
  File "<string>", line 32, in <module>
  File "D:\a\1\b\install\lib\psi4\driver\driver.py", line 622, in gradient
    plan.compute()
  File "D:\a\1\b\install\lib\psi4\driver\driver_findif.py", line 1034, in compute
    t.compute(client=client)
  File "D:\a\1\b\install\lib\psi4\driver\task_base.py", line 156, in compute
    local_options={"memory": core.get_memory()/1000000000, "ncores": core.get_num_threads()}
  File "D:\a\1\b\install\lib\qcengine\compute.py", line 91, in compute
    output_data = executor.compute(input_data, config)
  File "D:\a\1\b\install\lib\qcengine\programs\psi4.py", line 171, in compute
    run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
  File "D:\a\1\b\install\lib\qcengine\util.py", line 459, in execute
    with popen(command, popen_kwargs=popen_kwargs) as proc:
  File "C:\tools\miniconda3\lib\contextlib.py", line 81, in __enter__
    return next(self.gen)
  File "D:\a\1\b\install\lib\qcengine\util.py", line 285, in popen
    ret = {"proc": subprocess.Popen(args, **popen_kwargs)}
  File "C:\tools\miniconda3\lib\subprocess.py", line 729, in __init__
    restore_signals, start_new_session)
  File "C:\tools\miniconda3\lib\subprocess.py", line 991, in _execute_child
    args = list2cmdline(args)
  File "C:\tools\miniconda3\lib\subprocess.py", line 481, in list2cmdline
    needquote = (" " in arg) or ("\t" in arg) or not arg

TypeError: argument of type 'WindowsPath' is not iterable

[dgasmith]

I guess we need to spin up windows CI as well.

[loriab]

Yeah, psi will effectively catch a lot for you, but half hour build is trying. I assume qcng will head azure-wards, too, eventually.

There's still something really bad in the detci+windows+psiapi+qcengine+subsequent_calc combination, but I have my fingers crossed that these Path changes may help that, too.

[dgasmith]

I think GHA+Windows will be the builds over Azure windows images. Pretty big fan of GHA once the codecov issue is patched up.

[loriab]

Going with this version since it gives a clean DDD psi4/psi4#1351. Goodness knows the tmpdir commented line looks necessary, but detci on windows sure hates it. I didn't go back to psiexe and confirm I caught the important line for WindowPath error, but I bet I did, and I can always refix. Final result -- 17 commits for 7 lines.