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update: add a new option of absolute volume in /dpgen/dpgen/auto_test/EOS.py #741

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Merged
merged 4 commits into from
Jun 12, 2022
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update: add a new option of absolute volume in /dpgen/dpgen/auto_test/EOS.py #741

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c0e8a31
update: add a new option of absolute volume in ./dpgen/auto_test/EOS.py
HuangJiameng May 30, 2022
efc9654
update: add doc in /dpgen/doc/toymodels/
HuangJiameng May 30, 2022
5e5a7dc
update: change the description for eos, change the doc in /dpgen/doc/…
HuangJiameng May 30, 2022
dde101e
update: change the notice of absolute volume from print into dlog.info
HuangJiameng Jun 11, 2022
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9 changes: 9 additions & 0 deletions doc/toymodels/JiamengHuang_pr.md
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Original file line number Diff line number Diff line change
@@ -0,0 +1,9 @@
A new parameter "vol_abs" is added. If you want to use absolute volume to get EOS, you can add

"vol_abs": true,

in the "eos" part of property.json
if it's not mentioned, "False" is set defaultly
when you are using absolute volume, there will be a notation in the last line of output during "make" process, which is like

treat vol_start and vol_end as absolute volume
15 changes: 13 additions & 2 deletions dpgen/auto_test/EOS.py
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Expand Up @@ -24,6 +24,8 @@ def __init__(self,
self.vol_start = parameter['vol_start']
self.vol_end = parameter['vol_end']
self.vol_step = parameter['vol_step']
parameter['vol_abs'] = parameter.get('vol_abs', False)
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set_default is better than get.

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get is applied in other parts of dpgen. To keep consistency, I think it's ok.

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If you mean the other parts in this file, indeed I don't think they are ok. Here set_default is faster and more concise. I can approve this PR though.

self.vol_abs = parameter['vol_abs']
parameter['cal_type'] = parameter.get('cal_type', 'relaxation')
self.cal_type = parameter['cal_type']
default_cal_setting = {"relax_pos": True,
Expand Down Expand Up @@ -117,6 +119,10 @@ def make_confs(self,

else:
print('gen eos from ' + str(self.vol_start) + ' to ' + str(self.vol_end) + ' by every ' + str(self.vol_step))
if self.vol_abs :
print('treat vol_start and vol_end as absolute volume')
else :
print('treat vol_start and vol_end as relative volume')
equi_contcar = os.path.join(path_to_equi, 'CONTCAR')
if not os.path.exists(equi_contcar):
raise RuntimeError("please do relaxation first")
Expand All @@ -138,8 +144,13 @@ def make_confs(self,
task_list.append(output_task)
os.symlink(os.path.relpath(equi_contcar), 'POSCAR.orig')
# scale = (vol / vol_to_poscar) ** (1. / 3.)
scale = vol ** (1. / 3.)
eos_params = {'volume': vol * vol_to_poscar, 'scale': scale}

if self.vol_abs :
scale = (vol / vol_to_poscar) ** (1. / 3.)
eos_params = {'volume': vol, 'scale': scale}
else :
scale = vol ** (1. / 3.)
eos_params = {'volume': vol * vol_to_poscar, 'scale': scale}
dumpfn(eos_params, 'eos.json', indent=4)
self.parameter['scale2equi'].append(scale) # 06/22
vasp.poscar_scale('POSCAR.orig', 'POSCAR', scale)
Expand Down