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Rombasis rebase (temporary) #227

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wants to merge 28 commits into from
Closed

Rombasis rebase (temporary) #227

wants to merge 28 commits into from

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dreamer2368
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siuwuncheung and others added 28 commits May 1, 2024 13:04
@siuwuncheung @dreamer2368
Write the wavefunction snapshots into files
88947fe
@dreamer2368
Modify build
bd887d5
@siuwuncheung @dreamer2368
Write the wavefunction snapshots into files
64adc9a
@siuwuncheung @dreamer2368
Alphabetical order
8f379ac
@siuwuncheung @dreamer2368
Refactor
0cb4a84
@siuwuncheung @dreamer2368
Change filename pattern
37dea4c
@siuwuncheung @dreamer2368
Fix filenames
50f8284
@siuwuncheung @dreamer2368
Remove comments
930e9f0
@siuwuncheung @dreamer2368
Add options
dd33cce
@siuwuncheung @dreamer2368
Change default filenames
d669c8a
@dreamer2368
Signal_mgmol.h -> mgmol_Signal.h
b18c6ad
@dreamer2368
set up config-time flag for MGMOL_HAS_LIBROM.
d712fb2
@dreamer2368
separated option description routines.
33862b4
@dreamer2368
routines for rom workflows.
63e45d9
@dreamer2368
copying the main setup.
89ffef3
@dreamer2368
Carbyne example files.
810d736
@dreamer2368
MGmol::loadOrbitalFromRestartFile
90e1149
@dreamer2368
template function to take MGmolInterface with OrbitalsType.
c9f6c40
@dreamer2368
MGmol<OrbitalsType>::loadOrbitalFromRestartFile - copied all (restart…
9f2cd64 
…_info > 2) actions.
@dreamer2368
separate header for ROM related options.
65ed563
@dreamer2368
MGmol<OrbitalsType>::loadOrbitalFromRestartFile tested with Carbyne e…
580f020 
…xample.
@dreamer2368
minor change
23ccc09
@dreamer2368
Control::syncROMOptions
a35497b
@dreamer2368
collect multiple restart files in a format.
1085712
@dreamer2368
minor changes in input/option parsing.
d5eb734
@dreamer2368
dockerfile update
6e48bfb
@dreamer2368
reconciled a discrepancy
869fbd4
@dreamer2368
resolved rebase error
75ea785
@dreamer2368 dreamer2368 changed the base branch from release to ROMFPMD May 1, 2024 22:08
@dreamer2368 dreamer2368 mentioned this pull request May 1, 2024
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This PR is only a placeholder for tracking changes. The entire changes are replaced by a series of PRs #226, #228, #229 and #230.

@dreamer2368 dreamer2368 closed this May 2, 2024
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@dreamer2368 @siuwuncheung