the regex parsing one

[loriab]

Description

Changelog description

• [x] parse available methods from CFOUR, GAMESS, NWChem
  • mp3
  • mp4(sdq)
  • mp4
  • cisd
  • qcisd
  • qcisd(t)
  • ccd
  • lccd
  • lccsd
  • ccsd+t(ccsd)
  • a-ccsd(t)
  • ccsdt-1a, 1b, 2, 3
  • ccsdt
  • ccsdt(q)
  • ccsdtq
  • pbe
  • b3lyp
  • b3lyp5
• [x] includes alternate modules
• [x] often includes gradients and hessians
• [x] add reference values for the lot

Review Note These really are all tested but in qcdb, not here. There is an expanded test suite destined for here in qcng, but not the whole thing (that takes 90 min to run -n12).

Status

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

[codecov[bot]]

Codecov Report

Merging #312 (4fc3aa8) into master (8bef961) will decrease coverage by 1.92%. The diff coverage is 23.28%.

[lgtm-com[bot]]

This pull request introduces 1 alert when merging e3b78b1c3dba840ca5000c4f7316f9cfd76affd7 into d9541d641ca5737be0a84c2f29520b72e58a727d - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 2004232afd37b5c6ef3c79478524fd18f4e01bd0 into 683925f4092041bf087bc47245925f22f4adb7bf - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging fbe3814d01d692ae1cb8ed5df96a30dec805f81c into 683925f4092041bf087bc47245925f22f4adb7bf - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 5327d1df9ddf33718aa25852c6f4ee4a5ffba553 into 683925f4092041bf087bc47245925f22f4adb7bf - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 4fc3aa88c853efbc555600a350c47252cbe6f753 into 8bef961f4343cd7b23aad77c1a4e96d9697bbc85 - view on LGTM.com

new alerts:

• 1 for Variable defined multiple times