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Regenerate dfpt_from_gsinput_strain.json

This commit is contained in:
Matteo Giantomassi 2018-08-07 16:27:19 +02:00
parent cf3e9e80ab
commit e9f668fd07
3 changed files with 43 additions and 44 deletions
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2
abipy/abio/factories.py
View File

@ -38,7 +38,7 @@ __all__ = [
"scf_piezo_elastic_inputs",
"scf_for_phonons",
"dte_from_gsinput",
"dfpt_from_gsinput"
"dfpt_from_gsinput",
]

75
abipy/abio/tests/test_factories.py
View File

@ -43,9 +43,11 @@ class FactoryTest(AbipyTest):
inp = gs_input(self.si_structure, self.si_pseudo, kppa=None, ecut=2, spin_mode="unpolarized")
self.abivalidate_input(inp)
if False: # write_inputs_to_json:
with open('gs_input.json', mode='w') as fp:
json.dump(inp.as_dict(), fp, indent=2)
if False:
print("Updating json reference files.")
#with open('gs_input.json', mode='w') as fp:
# json.dump(inp.as_dict(), fp, indent=2)
self.assertIn('scf', inp.runlevel)
self.assertIn('ground_state', inp.runlevel)
self.assert_input_equality('gs_input.json', inp)
@ -56,11 +58,12 @@ class FactoryTest(AbipyTest):
scf_inp, nscf_inp = multi.split_datasets()
if False: # write_inputs_to_json:
with open('scf_input.json', mode='w') as fp:
json.dump(scf_inp.as_dict(), fp, indent=2)
with open('nscf_input.json', mode='w') as fp:
json.dump(nscf_inp.as_dict(), fp, indent=2)
if False:
print("Updating json reference files.")
#with open('scf_input.json', mode='w') as fp:
# json.dump(scf_inp.as_dict(), fp, indent=2)
#with open('nscf_input.json', mode='w') as fp:
# json.dump(nscf_inp.as_dict(), fp, indent=2)
self.assertIn('bands', nscf_inp.runlevel)
self.assertIn('nscf', nscf_inp.runlevel)
@ -272,14 +275,15 @@ class FactoryTest(AbipyTest):
inp_ph_q_pert_2 = multi.filter_by_tags(PH_Q_PERT)[10]
if False:
with open('phonons_from_gsinput_ddk.json', mode='w') as fp:
json.dump(inp_ddk.as_dict(), fp, indent=2)
with open('phonons_from_gsinput_dde.json', mode='w') as fp:
json.dump(inp_dde.as_dict(), fp, indent=2)
with open('phonons_from_gsinput_ph_q_pert_1.json', mode='w') as fp:
json.dump(inp_ph_q_pert_1.as_dict(), fp, indent=2)
with open('phonons_from_gsinput_ph_q_pert_2.json', mode='w') as fp:
json.dump(inp_ph_q_pert_2.as_dict(), fp, indent=2)
print("Updating json reference files.")
#with open('phonons_from_gsinput_ddk.json', mode='w') as fp:
# json.dump(inp_ddk.as_dict(), fp, indent=2)
#with open('phonons_from_gsinput_dde.json', mode='w') as fp:
# json.dump(inp_dde.as_dict(), fp, indent=2)
#with open('phonons_from_gsinput_ph_q_pert_1.json', mode='w') as fp:
# json.dump(inp_ph_q_pert_1.as_dict(), fp, indent=2)
#with open('phonons_from_gsinput_ph_q_pert_2.json', mode='w') as fp:
# json.dump(inp_ph_q_pert_2.as_dict(), fp, indent=2)
self.assert_input_equality('phonons_from_gsinput_ddk.json', inp_ddk)
self.assert_input_equality('phonons_from_gsinput_dde.json', inp_dde)
@ -388,8 +392,9 @@ class FactoryTest(AbipyTest):
self.abivalidate_input(scf_inp)
if False:
with open('scf_for_phonons.json', mode='w') as fp:
json.dump(scf_inp.as_dict(), fp, indent=2)
print("Updating json reference files.")
#with open('scf_for_phonons.json', mode='w') as fp:
# json.dump(scf_inp.as_dict(), fp, indent=2)
self.assert_input_equality('scf_for_phonons.json', scf_inp)
@ -417,10 +422,11 @@ class FactoryTest(AbipyTest):
inp2 = multi[5]
if False:
with open('dte_from_gsinput_1.json', mode='w') as fp:
json.dump(inp1.as_dict(), fp, indent=2)
with open('dte_from_gsinput_2.json', mode='w') as fp:
json.dump(inp2.as_dict(), fp, indent=2)
print("Updating json reference files.")
#with open('dte_from_gsinput_1.json', mode='w') as fp:
# json.dump(inp1.as_dict(), fp, indent=2)
#with open('dte_from_gsinput_2.json', mode='w') as fp:
# json.dump(inp2.as_dict(), fp, indent=2)
self.assert_input_equality('dte_from_gsinput_1.json', inp1)
self.assert_input_equality('dte_from_gsinput_2.json', inp2)
@ -445,18 +451,19 @@ class FactoryTest(AbipyTest):
inp_dte = multi.filter_by_tags(DTE)[0]
if False:
with open('dfpt_from_gsinput_ddk.json', mode='w') as fp:
json.dump(inp_ddk.as_dict(), fp, indent=2)
with open('dfpt_from_gsinput_dde.json', mode='w') as fp:
json.dump(inp_dde.as_dict(), fp, indent=2)
with open('dfpt_from_gsinput_ph_q_pert_1.json', mode='w') as fp:
json.dump(inp_ph_q_pert_1.as_dict(), fp, indent=2)
with open('dfpt_from_gsinput_ph_q_pert_2.json', mode='w') as fp:
json.dump(inp_ph_q_pert_2.as_dict(), fp, indent=2)
with open('dfpt_from_gsinput_strain.json', mode='w') as fp:
json.dump(inp_strain.as_dict(), fp, indent=2)
with open('dfpt_from_gsinput_dte.json', mode='w') as fp:
json.dump(inp_dte.as_dict(), fp, indent=2)
print("Updating json reference files.")
#with open('dfpt_from_gsinput_ddk.json', mode='w') as fp:
# json.dump(inp_ddk.as_dict(), fp, indent=2)
#with open('dfpt_from_gsinput_dde.json', mode='w') as fp:
# json.dump(inp_dde.as_dict(), fp, indent=2)
#with open('dfpt_from_gsinput_ph_q_pert_1.json', mode='w') as fp:
# json.dump(inp_ph_q_pert_1.as_dict(), fp, indent=2)
#with open('dfpt_from_gsinput_ph_q_pert_2.json', mode='w') as fp:
# json.dump(inp_ph_q_pert_2.as_dict(), fp, indent=2)
#with open('dfpt_from_gsinput_strain.json', mode='w') as fp:
# json.dump(inp_strain.as_dict(), fp, indent=2)
#with open('dfpt_from_gsinput_dte.json', mode='w') as fp:
# json.dump(inp_dte.as_dict(), fp, indent=2)
self.assert_input_equality('dfpt_from_gsinput_ddk.json', inp_ddk)
self.assert_input_equality('dfpt_from_gsinput_dde.json', inp_dde)

10
abipy/test_files/dfpt_from_gsinput_strain.json
View File

@ -189,7 +189,7 @@
],
[
"nband",
16
12
],
[
"fband",
@ -227,10 +227,6 @@
0
]
],
[
"iscf",
7
],
[
"paral_kgb",
0
@ -238,10 +234,6 @@
[
"tolvrs",
1e-12
],
[
"nbdbuf",
4
]
],
"tags": [