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gamess memory changes#421

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loriab wants to merge 1 commit intoMolSSI:masterfrom
loriab:taylor_gamess_mem
Open

gamess memory changes#421
loriab wants to merge 1 commit intoMolSSI:masterfrom
loriab:taylor_gamess_mem

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@loriab
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@loriab loriab commented Aug 8, 2023

Description

This was originally proposed in #401 but there was some trouble #401 (review) so separated out. Taylor reports that the system__mwords change needed to run GAMESS on Perlmutter.

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Status

  • Code base linted
  • Ready to go

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codecov bot commented Aug 8, 2023

Codecov Report

Merging #421 (5267495) into master (034fd1a) will not change coverage.
The diff coverage is n/a.

Additional details and impacted files

mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)
# DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
trial_opts = copy.deepcopy(opts)
trial_opts["contrl__exetyp"] = "check"

Check failure

Code scanning / CodeQL

Modification of parameter with default

This expression mutates a [default value](1).
# DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
trial_opts = copy.deepcopy(opts)
trial_opts["contrl__exetyp"] = "check"
trial_opts["system__parall"] = not (config.ncores == 1)

Check failure

Code scanning / CodeQL

Modification of parameter with default

This expression mutates a [default value](1).
trial_opts = copy.deepcopy(opts)
trial_opts["contrl__exetyp"] = "check"
trial_opts["system__parall"] = not (config.ncores == 1)
trial_opts["system__mwords"] = mwords

Check failure

Code scanning / CodeQL

Modification of parameter with default

This expression mutates a [default value](1).
trial_opts["contrl__exetyp"] = "check"
trial_opts["system__parall"] = not (config.ncores == 1)
trial_opts["system__mwords"] = mwords
trial_opts["system__memddi"] = memddi

Check failure

Code scanning / CodeQL

Modification of parameter with default

This expression mutates a [default value](1).
elif "EXECUTION OF GAMESS TERMINATED -ABNORMALLY-" in dexe["stdout"]:
pass
else:
opts["system__mwords"] = mwords

Check failure

Code scanning / CodeQL

Modification of parameter with default

This expression mutates a [default value](1).
pass
else:
opts["system__mwords"] = mwords
opts["system__memddi"] = memddi

Check failure

Code scanning / CodeQL

Modification of parameter with default

This expression mutates a [default value](1).
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2 participants