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Nexus: enable improved generation of QMCPACK inputs #1471

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merged 17 commits into from
Mar 28, 2019
Merged

Nexus: enable improved generation of QMCPACK inputs #1471

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49dc4f3
nexus: enable flat jastrow inputs and improve defaults
jtkrogel Mar 21, 2019
e837c71
nexus: better control of qmcpack defaults
jtkrogel Mar 21, 2019
968eeb5
nexus: improve logic
jtkrogel Mar 21, 2019
9e93f73
nexus: start method defaults
jtkrogel Mar 21, 2019
a233212
nexus: small update
jtkrogel Mar 22, 2019
e5ec4e1
nexus: fixes for default jastrow generation
jtkrogel Mar 22, 2019
a885c3f
nexus: add vmc section generation, step toward dmc
jtkrogel Mar 22, 2019
5325233
nexus: finish qmc method defaults
jtkrogel Mar 22, 2019
c05a329
nexus: do not require input_type for generate_qmcpack
jtkrogel Mar 22, 2019
e4c60d4
nexus: missed one key
jtkrogel Mar 22, 2019
4b98723
nexus: remove local energy from qmc methods by default
jtkrogel Mar 27, 2019
ab8f92b
nexus: add test logging functions
jtkrogel Mar 27, 2019
f7e55b1
nexus: simplify reference file paths
jtkrogel Mar 27, 2019
067089c
nexus: improve ability to update reference files
jtkrogel Mar 27, 2019
376ab67
nexus: update reference qmcpack input files, no localenergy
jtkrogel Mar 27, 2019
48904aa
nexus: suppres defaults and cost function for oneshift, enable low mi…
jtkrogel Mar 27, 2019
5b35272
Merge branch 'develop' into nx_qmc_defaults
ye-luo Mar 27, 2019
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303 changes: 219 additions & 84 deletions nexus/bin/nxs-test
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6 changes: 2 additions & 4 deletions nexus/lib/qmcpack.py
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Original file line number Diff line number Diff line change
Expand Up @@ -531,10 +531,8 @@ def write_prep(self):
def generate_qmcpack(**kwargs):
sim_args,inp_args = Qmcpack.separate_inputs(kwargs)

if not 'input' in sim_args:
input_type = inp_args.input_type
del inp_args.input_type
sim_args.input = generate_qmcpack_input(input_type,**inp_args)
if 'input' not in sim_args:
sim_args.input = generate_qmcpack_input(**inp_args)
#end if
qmcpack = Qmcpack(**sim_args)

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