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Develop #32

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merged 59 commits into from
Apr 7, 2022
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ba92a98
Update README.rst
kbspooner Feb 8, 2021
65fd01e
fix wideband example
kbspooner Feb 9, 2021
b2c2687
Added data writing tools
kbspooner Feb 11, 2021
9d0b457
fix ipython
kbspooner Feb 12, 2021
c386611
add command line boltztrap interface
kbspooner Feb 18, 2021
dc2ccc5
bug fixes and documentation updates
Feb 23, 2021
10ae7a4
Merge pull request #18 from SMTG-UCL/boltztrap-bash
maudeinhorn Feb 23, 2021
ef3b8bd
enable amset to work with n and p type doping
kbspooner Mar 12, 2021
fda2b33
bug fixes
kbspooner Mar 12, 2021
ba8c067
boltztrap flexbility and bug fixes
kbspooner Mar 17, 2021
a72aa9a
Merge branch 'develop' into get-data
kbspooner Mar 17, 2021
7e839ee
bug fix
kbspooner Mar 17, 2021
b9ec38d
allow multiple data files and directions in add_cumkappa
kbspooner Mar 19, 2021
df1cb33
command-line data extraction of zt and kappa
kbspooner Mar 19, 2021
76376fe
added cumkappa-writing function and script; bug fixes
Mar 23, 2021
e37c181
bug fix
Mar 29, 2021
336cce2
New amset_mesh outputs, bug fixes
Apr 2, 2021
c3d4308
bug fix
Apr 12, 2021
db56e9c
Added data writing tools
kbspooner Feb 11, 2021
964c4d7
fix ipython
kbspooner Feb 12, 2021
b469d3b
bug fix
Apr 12, 2021
fa07360
Merge branch 'init-test' of https://github.com/kbspooner/ThermoPlotte…
Apr 13, 2021
19f2892
Merge pull request #21 from SMTG-UCL/develop
maudeinhorn Apr 19, 2021
17d8a63
normalise weighted_rates weighting
Apr 21, 2021
719a0da
bug fix
Apr 30, 2021
d8964d4
Robust unit conversions, bug fixes
May 24, 2021
0985e32
Merge branch 'custom-units' into init-test
kbspooner May 24, 2021
ecd4926
Merge branch 'custom-units' into stacked-cumkappa
kbspooner May 24, 2021
0e79836
bug fix
May 24, 2021
2686dc1
Merge pull request #24 from SMTG-UCL/init-test
dandavies99 May 25, 2021
973f2e9
Merge branch 'custom-units' into stacked-cumkappa
kbspooner May 25, 2021
950d797
Merge pull request #25 from SMTG-UCL/stacked-cumkappa
dandavies99 May 25, 2021
49b793e
bug fix
May 25, 2021
4c6aa0f
Merge pull request #26 from SMTG-UCL/custom-units
dandavies99 May 25, 2021
707eb59
fix legend bugs
May 27, 2021
6b79fa8
bug fix
Jun 1, 2021
7f4e147
new vasp setup module
Jun 18, 2021
054ee8d
added cli for kpoint and kpar generators
Jun 24, 2021
c7d2420
gen-kpar now reads automatic mesh KPOINTS files and is more
Jun 24, 2021
1bb9d8b
added more input types for vasp setup
Jun 25, 2021
bce53c2
very wip, not fit for use
Jul 16, 2021
093b6d8
wip but working click interface
Aug 18, 2021
f664cce
completed basic click functionality
kbspooner Aug 19, 2021
de263b9
bug fixes
kbspooner Aug 23, 2021
975ee21
Merge pull request #27 from SMTG-UCL/fix-legend
dandavies99 Sep 23, 2021
0b715e9
wip commit for internal file sharing
kbspooner Nov 22, 2021
7265c10
Expanded cli with graphs and data retrieval, numerous improvements
kbspooner Feb 3, 2022
8dfdb66
Bug fixes
kbspooner Feb 4, 2022
940dfb7
Phonon + DoS, devolved avg-rates and panda-friendly cumkappa
kbspooner Feb 7, 2022
8324827
finished new cli, bug fixes etc.
Feb 14, 2022
1b37838
verbose output, bug fixes etc.
Feb 16, 2022
b516c3f
**BREAKING CHANGES** simpifies axes, bug fixes etc.
Mar 3, 2022
39a61e5
New tutorialised examples, bug fixes
Mar 15, 2022
39fcf64
new functions, bug fixes and performance updates
Mar 18, 2022
999a0a4
Rearranged examples, bug fixes and upgrades
Mar 28, 2022
90556a6
test update
Mar 29, 2022
1aea199
Merge pull request #30 from SMTG-UCL/simplify-axes
kbspooner Mar 29, 2022
a32effd
bug fixes and clarifications
Apr 7, 2022
1d1144f
Merge pull request #31 from SMTG-UCL/bug-fix
kbspooner Apr 7, 2022
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fix ipython
change name in setup.py to tp and change __init__.py imports so tp
now works with both python scripts and ipython.
  • Loading branch information
kbspooner authored and Kieran B Spooner committed Apr 13, 2021
commit 964c4d7e7e96e17055f3d2a87d48591d5f5eb916
2 changes: 1 addition & 1 deletion setup.py
Original file line number Diff line number Diff line change
@@ -41,7 +41,7 @@ def __init__(self, *args, **kwargs):
scripts = glob("scripts/tp-*")

setuptools.setup(
name=__name__,
name='tp',
version=__version__,
author=__author__,
description='streamlined analysis of thermoelectric properties',
5 changes: 1 addition & 4 deletions tp/__init__.py
Original file line number Diff line number Diff line change
@@ -1,4 +1 @@
from . import calculate, settings
from .axes import one, two, three, four, one_large, two_large, three_large, four_large, legend
from .data import aniso, load, resolve, run, save
from .plot import colour, frequency, heatmap, mfp, phonons, utilities
from . import calculate, settings, axes, data, plot
2 changes: 2 additions & 0 deletions tp/axes/__init__.py
Original file line number Diff line number Diff line change
@@ -26,3 +26,5 @@

legend
"""

from . import one, two, three, four, one_large, two_large, three_large, four_large
2 changes: 2 additions & 0 deletions tp/data/__init__.py
Original file line number Diff line number Diff line change
@@ -14,3 +14,5 @@
save
saves data (currently hdf5).
"""

from . import aniso, load, resolve, run, save
2 changes: 2 additions & 0 deletions tp/plot/__init__.py
Original file line number Diff line number Diff line change
@@ -19,3 +19,5 @@
utilities
ancillary scripts.
"""

from . import colour, frequency, heatmap, mfp, phonons, utilities