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Resync with group code #5

Merged
merged 30 commits into from
Apr 17, 2024
Merged

Resync with group code #5

merged 30 commits into from
Apr 17, 2024

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philipmnel
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@philipmnel philipmnel commented Apr 17, 2024 •
edited by loriab
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Description

Provide a brief description of the PR's purpose here.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • many bug fixes found by Sherrill group members
  • more decimals printed out
  • auto-size the supercell by default (0 enter) based on cutoff distances
  • linear scaling BFS
  • prescreen formation of trimers (and above) for efficiency
  • start interface to qcmanybody (not just p4 for trimer)
  • updates for psi4 v1.6 NBODY output table format and QCVar names
  • now can have comments in CLE input files w/o balking

Questions

  • Question1

Status

  • Ready to go

CDSherrill and others added 28 commits April 17, 2024 14:33
@CDSherrill @philipmnel
Add ability to auto-size r_cut_monomer from r_cut_dimer etc.
4ce523e
@zachglick @philipmnel
loosened nuclear repulsion energy tolerance
d9f003b
@zachglick @philipmnel
improved bfs algorithm for monomer generation
cbb8f1d
@zachglick @philipmnel
fixed supercell xyz precision and non-rectilinear bug
e76c6bf
@zachglick @philipmnel
Downgrade error to warning
a139f91
@CDSherrill @philipmnel
Try to be more accurate in determining number of a, b, c boxes when a…
887f134 
…lpha, beta, and gamma are not 90 degrees
@zachglick @philipmnel
fix 'wedge' issue for non-rectilinear systems
b1035b1
@CDSherrill @philipmnel
Don't account for overhang region because CrystaLattE always creates …
eabf50e 
…cubic supercells
@philipmnel
prescreening for nmer generation
4d30c97
@philipmnel
psi 1.8 output updates
7bba9b1
@philipmnel
update tests for compatibility with group branch
2482a37
@philipmnel
fix psithonyzer test
79ef365
@philipmnel
update test_env.yaml
315957a
@philipmnel
Add CI workflow
6252acd
@philipmnel
Update CI.yaml
e6fd8b1
@philipmnel
Update CI.yaml
aada110
@philipmnel
update git ignore
ff02572
@philipmnel
speed up psithonyzer
35432d0
@philipmnel
fix test
cba52d4
@philipmnel
fix typo in psithonyzer
fc119b0
@philipmnel
refactor psz_get_nmer_data
c0a53bc
@philipmnel
fix comments stripping
e005299
@philipmnel
read more lines in psithonyzer
873e3b9
@philipmnel
remove debug print
6cf5df0
@philipmnel
add command line script
0109bde
@loriab @philipmnel
start a qcmanybody mode
840de47
@loriab @philipmnel
include processing
051f927
@bennybp @philipmnel
Remove manual file closing and add exit() on exception
d1d6616
loriab
loriab approved these changes Apr 17, 2024
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@loriab loriab merged commit 066388b into carlosborca:master Apr 17, 2024
@loriab loriab mentioned this pull request Jun 7, 2024
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@loriab loriab loriab approved these changes

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5 participants
@philipmnel @loriab @CDSherrill @zachglick @bennybp