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Kpoints line mode for VASP #445

Merged
merged 36 commits into from Dec 4, 2019
Merged

Kpoints line mode for VASP #445

merged 36 commits into from Dec 4, 2019

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FeLoch
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@FeLoch FeLoch commented Nov 15, 2019

added line mode and related stuff:

  • line mode works
  • high-symmetry points as structure property

@FeLoch
added 'copy_hamiltonian'
fc020e7
@FeLoch
added EDDRMM handling
d4f699f
@FeLoch
added restart in EDDRMM handling
20c0425
@FeLoch
bugfix
24947c5
@FeLoch
store EDDRMM handling in hdf5
eb38e31
@FeLoch
bugfix
cd9c4a8
@FeLoch
Merge remote-tracking branch 'origin/modify_restart' into dev_loch
aea3f75
@FeLoch
modified structure in 'copy_hamiltonian'
a8d5b88
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
19fc1cc
@FeLoch
merged with master
b6e8d3e
@FeLoch
Merge remote-tracking branch 'origin/dev_loch' into dev_loch_new
7228b88 
# Conflicts:
#	pyiron/atomistics/job/atomistic.py
#	pyiron/vasp/base.py
@FeLoch
Merge branch 'dev_loch' of https://github.com/pyiron/pyiron into dev_…
219a501 
…loch

# Conflicts:
#	pyiron/atomistics/job/atomistic.py
#	pyiron/vasp/base.py
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
7f081ed
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
35644ab 
# Conflicts:
#	pyiron/vasp/base.py
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
53e65c3
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
37edeca
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
54f0e74
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
adc0a18
@FeLoch
Merge remote-tracking branch 'origin/master' into dev_loch
b2535eb
@FeLoch
added line mode for vasp
4211734
@FeLoch
bugfix in _set_kpoints
081b0e5
@FeLoch
bugfix in _get_kpoints_for_kpoints
b590f81
@FeLoch
bugfix in set_value
3643b2a
@FeLoch
store 'trace' in hdf5
79be9ab
@FeLoch
changed character of _trace variable
199076e
@FeLoch
Merge branch 'storing_k_trace' into dev_loch
01bfe96
@FeLoch
take high_symmetry_points from structure only
7b8f100
@FeLoch
same here
dff461e
jan-janssen
jan-janssen reviewed Nov 15, 2019
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jan-janssen
jan-janssen reviewed Nov 15, 2019
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@FeLoch
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FeLoch commented Nov 15, 2019

deleted! Sorry :D

jan-janssen
jan-janssen reviewed Nov 15, 2019
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Please also remove venv/Scripts/python.exe and venv/Scripts/pythonw.exe

@FeLoch
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FeLoch commented Nov 15, 2019

done!

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coveralls commented Nov 15, 2019 •
edited

Pull Request Test Coverage Report for Build 3266

  • 30 of 80 (37.5%) changed or added relevant lines in 2 files are covered.
  • 2 unchanged lines in 2 files lost coverage.
  • Overall coverage decreased (-0.09%) to 57.664%
Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron/atomistics/structure/atoms.py 7 17 41.18%
pyiron/vasp/base.py 23 63 36.51%
Files with Coverage Reduction New Missed Lines %
pyiron/atomistics/structure/atoms.py 1 60.93%
pyiron/vasp/base.py 1 55.64%
Totals Coverage Status
Change from base Build 3264: -0.09%
Covered Lines: 10846
Relevant Lines: 18809
💛 - Coveralls

sudarsan-surendralal
sudarsan-surendralal suggested changes Nov 15, 2019
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Just some small changes

pyiron/atomistics/structure/atoms.py Outdated Show resolved Hide resolved
pyiron/atomistics/structure/atoms.py Show resolved Hide resolved
pyiron/vasp/base.py Outdated Show resolved Hide resolved
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sudarsan-surendralal
sudarsan-surendralal approved these changes Nov 18, 2019
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Looks good to me!

jan-janssen
jan-janssen reviewed Nov 29, 2019
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pyiron/atomistics/structure/atoms.py
self._high_symmetry_points = None
if high_symmetry_points is not None:
self.set_high_symmetry_points(high_symmetry_points)

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Please remove this empty line

jan-janssen
jan-janssen approved these changes Nov 29, 2019
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Apart from the one empty line this looks fine to me, so after you removed the empty line we can merge it.

@jan-janssen jan-janssen merged commit a71edd3 into master Dec 4, 2019
@jan-janssen jan-janssen deleted the kpoints_line_mode_vasp branch December 4, 2019 16:38
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@sudarsan-surendralal sudarsan-surendralal sudarsan-surendralal approved these changes

@jan-janssen jan-janssen jan-janssen approved these changes

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4 participants
@FeLoch @coveralls @jan-janssen @sudarsan-surendralal