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Merge pull request #86 from issp-center-dev/gen_trainer_input
test for building doc
#392:
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a81c3bd
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develop
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update error message regarding missing species in gen_aenet_input
test for building doc
#391:
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3m 56s
gen_trainer_input
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Fix species object validation
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#390:
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21h 40m 42s
gen_trainer_input
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Use site species for LAMMPS validation
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#389:
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Optimize duplicate species validation
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#388:
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Reject duplicate LAMMPS species
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#387:
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Clarify trained species validation
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Fix NULL placeholder type counts
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#385:
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Handle explicit LAMMPS species order
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Fix aenetPyLammps species ordering
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#383:
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gen_aenet_input now generates in.lammps
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#382:
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Initial implementation of multi-walker Wang-Landau in same energy int…
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#381:
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Merge pull request #83 from issp-center-dev/fix-docs-deploy-token
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#380:
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Pin the slug action to a commit now that the job can write
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fix-docs-deploy-token
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Merge pull request #84 from issp-center-dev/fix-structure-to-args
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#378:
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Pin the slug action to a commit now that the job can write
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#377:
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fix-docs-deploy-token
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Pass fmt and filename by keyword to Structure.to in the solver tests
test for building doc
#376:
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c1821c1
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fix-structure-to-args
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Pass fmt and filename by keyword to Structure.to in the solver tests
test for building doc
#375:
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fix-structure-to-args
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Deploy docs with GITHUB_TOKEN instead of an SSH deploy key
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#374:
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fix-docs-deploy-token
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TEMP: force a gh-pages diff to exercise the push path
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#373:
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Deploy docs with GITHUB_TOKEN instead of an SSH deploy key
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#372:
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Pre-cache MACE-MP model before the MPI run to avoid CI hang
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#371:
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support-sevennet-mace-chgnet
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Add SevenNet pretrained sampling smoke test
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#370:
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support-sevennet-mace-chgnet
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Add MACE pretrained sampling smoke test
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#369:
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support-sevennet-mace-chgnet
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Add CHGNet pretrained sampling smoke test
test for building doc
#368:
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support-sevennet-mace-chgnet
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