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running Madness with QCengine

Open ahurta92 opened this issue 5 years ago • 21 comments

Description

This PR creates a new madness directory under programs. The files are the first iterations to setting up madness in qcng. It follows a very similar structure to that of nwchem.

Changelog description

This is the first iteration of setting up qcng to run madness calculations.

Status

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

ahurta92 avatar Apr 28 '20 03:04 ahurta92

please rebase to fix CI and conflict

loriab avatar May 11 '20 18:05 loriab

This pull request introduces 5 alerts when merging 20be271b091c209d05a2b2d41f1ffd12d836aa65 into 018cac851038b3829c265986ed6eb87e6dcbbd0e - view on LGTM.com

new alerts:

  • 4 for Unused import
  • 1 for Syntax error

lgtm-com[bot] avatar May 12 '20 00:05 lgtm-com[bot]

This pull request introduces 1 alert when merging 0357d4020f8d4014e29153e07b3b4e853694fcf2 into ff14282d555430dc508813372579e9e5cc03052b - view on LGTM.com

new alerts:

  • 1 for Syntax error

lgtm-com[bot] avatar May 18 '20 13:05 lgtm-com[bot]

This pull request introduces 1 alert when merging 5df4552146cfe9af44643159af6f01b74c859aee into 4b5843b059e9e619a29398cb9c06ed84185ca1c3 - view on LGTM.com

new alerts:

  • 1 for Syntax error

lgtm-com[bot] avatar Jun 24 '20 20:06 lgtm-com[bot]

Codecov Report

Merging #242 (d14841b) into master (7cad296) will decrease coverage by 4.76%. The diff coverage is 21.67%.

:exclamation: Current head d14841b differs from pull request most recent head cbe29d9. Consider uploading reports for the commit cbe29d9 to get more accurate results

Additional details and impacted files

codecov[bot] avatar Jun 25 '20 12:06 codecov[bot]

This pull request introduces 1 alert when merging 82d110b21888e6aa55a823d7807edb15a981fc68 into 20c50c90fde07a4605191092554263ab29b742fa - view on LGTM.com

new alerts:

  • 1 for Syntax error

lgtm-com[bot] avatar Jun 25 '20 12:06 lgtm-com[bot]

This pull request introduces 1 alert when merging 6eb64918d5e56dca85d708dd8a52449acbb28a85 into 4525eb3ea94557c7f9aed400a02bf98a95ce5c92 - view on LGTM.com

new alerts:

  • 1 for Syntax error

lgtm-com[bot] avatar Jun 28 '20 23:06 lgtm-com[bot]

This pull request introduces 1 alert when merging afd940bd78741eaceeec82754c21ef96db8b1a33 into 4525eb3ea94557c7f9aed400a02bf98a95ce5c92 - view on LGTM.com

new alerts:

  • 1 for Syntax error

lgtm-com[bot] avatar Jun 28 '20 23:06 lgtm-com[bot]

This pull request introduces 1 alert when merging 00a4974e87ffdaff7e1e222bef5db3ab64909133 into d1b18c8135f87c3e95f3eb2fe4cc954411e56474 - view on LGTM.com

new alerts:

  • 1 for Syntax error

lgtm-com[bot] avatar Aug 17 '20 21:08 lgtm-com[bot]

This pull request introduces 2 alerts when merging f250cfff86211ecb33a636327f3bbe57fe8808df into d1b18c8135f87c3e95f3eb2fe4cc954411e56474 - view on LGTM.com

new alerts:

  • 1 for Unused import
  • 1 for Syntax error

lgtm-com[bot] avatar Aug 18 '20 01:08 lgtm-com[bot]

This pull request introduces 2 alerts when merging 53fc940cbe02c460378f0f94060e7259adc178c5 into d1b18c8135f87c3e95f3eb2fe4cc954411e56474 - view on LGTM.com

new alerts:

  • 1 for Unused import
  • 1 for Syntax error

lgtm-com[bot] avatar Aug 18 '20 18:08 lgtm-com[bot]

This pull request introduces 1 alert when merging cc9c9b47b22f1d40252c2ffe3546d43c57aedc94 into cf5fdc50ea9da2e26b0b36965d3b4b5e2c37355a - view on LGTM.com

new alerts:

  • 1 for Unused import

lgtm-com[bot] avatar Jun 09 '21 13:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging a980001ca8516473bc0db8da5ff5e35348b9dfec into aeead6fa1327917c7b9fd874479e013114b45b3e - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Feb 11 '22 17:02 lgtm-com[bot]

This pull request introduces 14 alerts when merging 508cabe5679c29e9aaa8bcf685909c6cfab58f98 into 7b3e843828465c1f7cd88129475d91a9526d7af8 - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 15 '22 02:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging f89847c41d60cf2f884f6e0210fda1a18139e504 into 7b3e843828465c1f7cd88129475d91a9526d7af8 - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 15 '22 16:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging 5e5c8c56ba8668711269532451e1e0255c3fcb39 into 113d1e8b44a5170c58b8444e005f6fb2e676fd20 - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 24 '22 18:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging 68a919326f305f6baa6f6cfee4c11ac41dc2186a into dd5eec6bfefa11ffe0ec81e2c4018003e8e39f2b - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 27 '22 22:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging 4c74677940c25baa4c82e6d5bffffa6b8ecabf09 into dd5eec6bfefa11ffe0ec81e2c4018003e8e39f2b - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 28 '22 17:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging 3feaf7ed8192b1ec4997223e8b552f1347fc6b91 into dd5eec6bfefa11ffe0ec81e2c4018003e8e39f2b - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 28 '22 19:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging 839fb0353d4c7392ec48fd4e8ca2323e59b82377 into dd5eec6bfefa11ffe0ec81e2c4018003e8e39f2b - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 28 '22 20:06 lgtm-com[bot]

This pull request introduces 14 alerts when merging cc192ef881c80d33460b501ccef14da9bbddd86d into dd5eec6bfefa11ffe0ec81e2c4018003e8e39f2b - view on LGTM.com

new alerts:

  • 14 for Unused local variable

lgtm-com[bot] avatar Jun 29 '22 15:06 lgtm-com[bot]