Config, module, Hessians, and pre-CC

[loriab]

Description

Changelog description

• [x] print program location in qcengine info
• [x] return version for geometric
• [x] start storing module info in provenance (e.g., TCE or hand-coded CC in NWChem)
• [x] harvest MP3, LCCD, LCCSD, CCD from nwc, gms, c4. harvest some quadruples from c4
• [x] work on passing Config correctly to harnesses
  • [x] ncores, memory, scratch for psi4, cfour, gamess, nwchem
  • [x] Psi4 memory was a little wrong before (GB vs GiB)
  • [x] GAMESS never ran in parallel before
  • [x] most GAMESS parallel algorithms need memddi set, and there's no good predictor for replicated/distributed partition from a fixed total memory from Config.memory. now implemented is trying a few partitions through the checkrun mode to see what passes. this isn't wholly robust b/c there isn't a consistent marker for memory error vs other error
  • [x] add programs/test_harness_canonical that tests whether Config is observed. some programs I don't have access to may fail.
  • [x] improved error printout from the parsed harnesses (c4, nwc, gms)
  • [x] parse Hessians and read dat file from gamess
  • [x] parse results from parallel algorithms in gamess, mostly MP2
  • [x] reference values for HF Hessians

Status

• [ ] Code base linted
• [ ] Ready to go

Broken into reviewable bites

309

[codecov[bot]]

Codecov Report

Merging #304 (125c1c5) into master (cf5fdc5) will decrease coverage by 8.07%. The diff coverage is 52.62%.

:exclamation: Current head 125c1c5 differs from pull request most recent head 775a3f5. Consider uploading reports for the commit 775a3f5 to get more accurate results

[lgtm-com[bot]]

This pull request introduces 4 alerts when merging 86278974539f4b1e2a818f23f1d6f5c47aafd10e into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 3 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 4 alerts when merging 6efbfe506a41ca1611abe3b5159739e3da3d0479 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 3 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 4 alerts when merging 01252e8b52fc7884f5ceb4f6f7c5779f742769d6 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 3 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 5 alerts when merging 996f62adf478650ee6132809a808f6fe8cf97bcf into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 4 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 5 alerts when merging e46fd37538c025ef21f59f76ede82c49223d4f08 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 4 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 5 alerts when merging d5d2ca0cd0aa1bafd503d76b427a4427b095e2a5 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 4 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 5 alerts when merging 8c053ac41a8e207928107bba3a2277d018e5aac8 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 4 for Variable defined multiple times
• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 9abb92cb51ffcbe18f87b6c5ec4cd74807b84f87 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging f20755428753855a86ffc0c8c270dbc14d5b2234 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging cecbc42e7cfea1b076f63e81702e04036c38ee92 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 01e7d08d2a57cce3ee8b8f9050bae248727a0ff6 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 895dfe6421d8240c571fa16eeca7568f0069b399 into 28ce5dddc94315d8fc80948161713fb8da2b0094 - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 125c1c59bb5782d837fba3de461b04a6578c1b2d into 28ce5dddc94315d8fc80948161713fb8da2b0094 - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times