mirror of https://github.com/abinit/abipy.git
coverage
This commit is contained in:
gmatteo
parent
f6f10b09ed
commit
4a801746be
|
|
@ -21,14 +21,14 @@ matrix:
|
|||
python: 3.7
|
||||
dist: xenial
|
||||
env:
|
||||
- ABIPY_INSTALLER=conda ABIPY_COVERALLS=yes
|
||||
- ABIPY_INSTALLER=pip ABIPY_COVERALLS=yes
|
||||
- os: linux
|
||||
python: 3.7
|
||||
# https://github.com/travis-ci/travis-ci/issues/9815
|
||||
dist: xenial
|
||||
sudo: true
|
||||
env:
|
||||
- ABIPY_INSTALLER=pip ABIPY_SPHINX=yes
|
||||
- ABIPY_INSTALLER=conda ABIPY_SPHINX=yes
|
||||
|
||||
install:
|
||||
#- set -ev # exit on first error, print each command
|
||||
|
|
|
|||
5
TODO.rst
5
TODO.rst
|
|
@ -5,11 +5,6 @@ TODO List
|
|||
Try to integrate some method of abipy.core.Structure in pymatgen.core.Structure.
|
||||
See the hack used in iotools.__init__.py
|
||||
|
||||
#. Move unit conversion to NetcdfReader e.g reader.read_value(varname, unit=None)
|
||||
|
||||
#. Use different and cleaner rules for file extensions in ABINIT. Why _DEN12 and _1WF13 instead
|
||||
of the simpler syntax 12_1DEN, 13_1WF in which the extension is preserved?
|
||||
|
||||
#. split long lines in the abinit input (e.g. typat 1 1 1 2 --> typat 3*1 2)
|
||||
|
||||
#. Better support for PBS
|
||||
|
|
|
|||
|
|
@ -10,9 +10,9 @@ name = 'abipy'
|
|||
# version information. An empty _version_extra corresponds to a full
|
||||
# release. 'dev' as a _version_extra string means this is a development version
|
||||
_version_major = 0
|
||||
_version_minor = 7
|
||||
_version_minor = 8
|
||||
_version_micro = '0' # use '' for first of series, number for 1 and above
|
||||
#_version_extra = 'dev'
|
||||
_version_extra = 'dev'
|
||||
_version_extra = '' # Uncomment this for full releases
|
||||
|
||||
# Construct full version string from these.
|
||||
|
|
@ -29,7 +29,7 @@ min_abinit_version = "8.0.8"
|
|||
|
||||
description = "Python package to automate ABINIT calculations and analyze the results."
|
||||
|
||||
# Don't add spaces becase pypi complains about RST
|
||||
# Don't add spaces because pypi complains about RST
|
||||
long_description = """\
|
||||
AbiPy is a Python library to analyze the results produced by `ABINIT <https://www.abinit.org>`_,
|
||||
an open-source program for the ab-initio calculations of the physical properties of materials
|
||||
|
|
|
|||
|
|
@ -2,11 +2,6 @@ TODO list:
|
|||
|
||||
## High priority
|
||||
|
||||
* DONE Get rid of readthedocs
|
||||
|
||||
* Reorganize modules in flowtk to prepare future migration. Modules with gs_works, dfpt_works ...
|
||||
qadapter package ... (postponed to v0.7)
|
||||
|
||||
* Use angdeg instead of rprimd in structure_to_abivars if hex or rhomboedral lattice
|
||||
(tricky because input settings should be preserved)
|
||||
|
||||
|
|
@ -18,19 +13,15 @@ TODO list:
|
|||
|
||||
* Fix annoying warnings about k-point sampling.
|
||||
|
||||
* DONE Reintegrate AbiPy with new abivars (cleanup?)
|
||||
|
||||
* Check Positive gw_qprange in EPH (Fixed by Henrique)
|
||||
|
||||
* DONE abicomp should accept tolsym args
|
||||
|
||||
* Add support for PSML/UPF format
|
||||
|
||||
* Add iscf to GSR.nc so that we know if we have SCF|NSCF run.
|
||||
|
||||
* Improve exception handling in NetcdfReader
|
||||
|
||||
* Read forces in read_structure ?
|
||||
* Read forces in read_structure ? Fix problem MSONable and ArrayWithUnit
|
||||
|
||||
* Automate CHANGELOG creation.
|
||||
|
||||
|
|
@ -43,13 +34,9 @@ TODO list:
|
|||
|
||||
## Medium priority
|
||||
|
||||
* remove phononflow
|
||||
|
||||
* Add DOS to GSR file (useful if tetra) Create Dosfile ? Fortran exec?
|
||||
|
||||
* videos in README (atom and hydrogen)
|
||||
|
||||
* ALMOST DONE: Fix travis warnings.
|
||||
* videos in README (atom and hydrogen) or screenshot based on jupyterlab
|
||||
|
||||
* Refactor/improve Visualizer
|
||||
|
||||
|
|
@ -58,17 +45,11 @@ TODO list:
|
|||
* add possibility of changing amu in anaddb/abinit and API to "mix" DDB files
|
||||
phonon group velocities (requires extension in netcdf files).
|
||||
|
||||
* DONE Solve problem with visualize in jupyter notebooks (files should be produced in workdir)
|
||||
|
||||
* Scheduler should report info on exceptions (especially if at the end when on_all_ok is invoked)
|
||||
|
||||
* ALMOST DONE: Replace core.tensor with pymatgen tensor
|
||||
DONE Use pmg tensor for stress as well.
|
||||
Check DielectricTensor in Anaddb from DDB.
|
||||
|
||||
* Add nsppol, nspinor, nspden to HIST file (and other stuff?)
|
||||
|
||||
* Fix bug with SCGW and SKW interpolation reported by Ahn.
|
||||
* Fix bug with SCGW and SKW interpolation reported by Ahn. Sort energies
|
||||
|
||||
* Optimize SKW (slow if dense IBZ). Add possibility of initializing SKW
|
||||
from nc file produced by Fortran version.
|
||||
|
|
@ -82,8 +63,6 @@ TODO list:
|
|||
|
||||
* Investigate NaN issue in BECS reported by Ahn if tolvrs instead of tolwfr (tolwfr could activate nbdbuf)
|
||||
|
||||
* DONE Check infra-red dielectric function from DDB.
|
||||
|
||||
* Add input file to NC files (?)
|
||||
|
||||
* Add phonon plot with Longitudinal/transverse character and Z q
|
||||
|
|
@ -104,9 +83,6 @@ TODO list:
|
|||
|
||||
* Fix issue with DOJO_REPORT and PAW XML files.
|
||||
|
||||
* DONE plot_networkx does not work with flows containing callbacks e.g. run_qptdm_flow
|
||||
FIXED with graphviz
|
||||
|
||||
* Check xsf_write_data and visualization of potentials.
|
||||
|
||||
* Add phbands.to_bxsf and histogram for phonon modes at a given q-point.
|
||||
|
|
@ -151,8 +127,6 @@ TODO list:
|
|||
* integrate improvements in skw by Nicholas.
|
||||
Finalize baseclass for ElectronInterpolator
|
||||
|
||||
* ALMOST DONE lobster interface from Guido
|
||||
|
||||
* context manager to change variables (e.g. autoparal)
|
||||
|
||||
* Cleanup and refactoring in OpticTask
|
||||
|
|
|
|||
Loading…
Reference in New Issue