mirror of https://github.com/abinit/abipy.git
coverage
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gmatteo
parent
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14
.travis.yml
14
.travis.yml
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@ -15,20 +15,20 @@ matrix:
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include:
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- os: linux
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python: 3.6
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env:
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env:
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- ABIPY_INSTALLER=pip ABIPY_PYTEST=no
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- os: linux
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python: 3.7
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dist: xenial
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env:
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- ABIPY_INSTALLER=conda ABIPY_COVERALLS=yes
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env:
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- ABIPY_INSTALLER=pip ABIPY_COVERALLS=yes
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- os: linux
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python: 3.7
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# https://github.com/travis-ci/travis-ci/issues/9815
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dist: xenial
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sudo: true
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env:
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- ABIPY_INSTALLER=pip ABIPY_SPHINX=yes
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env:
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- ABIPY_INSTALLER=conda ABIPY_SPHINX=yes
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install:
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#- set -ev # exit on first error, print each command
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@ -79,7 +79,7 @@ install:
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#- git clone --depth=50 https://github.com/materialsproject/pymatgen.git && cd pymatgen && pip install -r requirements.txt && pip install -r requirements-optional.txt && python setup.py install && cd ../
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- python setup.py install
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- mkdir -p ${HOME}/.abinit/abipy
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- mkdir -p ${HOME}/.abinit/abipy
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- cp abipy/data/managers/travis_scheduler.yml ${HOME}/.abinit/abipy/scheduler.yml
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- cp abipy/data/managers/travis_manager.yml ${HOME}/.abinit/abipy/manager.yml
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- ./dev_scripts/pyclean.py .
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@ -88,7 +88,7 @@ before_script:
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# This to run tests requiring a graphical user e.g. mayavi
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# https://docs.travis-ci.com/user/gui-and-headless-browsers/#Using-xvfb-to-Run-Tests-That-Require-a-GUI
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- "export DISPLAY=:99.0"
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- if [[ "${TRAVIS_OS_NAME}" == "osx" ]]; then rvm get head || true; fi
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- if [[ "${TRAVIS_OS_NAME}" == "osx" ]]; then rvm get head || true; fi
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# command to run tests
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script: ./dev_scripts/runtests.sh
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7
TODO.rst
7
TODO.rst
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@ -2,14 +2,9 @@ TODO List
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=========
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#. Rationalize the different readers defined in pymatgen and abipy.
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Try to integrate some method of abipy.core.Structure in pymatgen.core.Structure.
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Try to integrate some method of abipy.core.Structure in pymatgen.core.Structure.
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See the hack used in iotools.__init__.py
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#. Move unit conversion to NetcdfReader e.g reader.read_value(varname, unit=None)
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#. Use different and cleaner rules for file extensions in ABINIT. Why _DEN12 and _1WF13 instead
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of the simpler syntax 12_1DEN, 13_1WF in which the extension is preserved?
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#. split long lines in the abinit input (e.g. typat 1 1 1 2 --> typat 3*1 2)
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#. Better support for PBS
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@ -10,9 +10,9 @@ name = 'abipy'
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# version information. An empty _version_extra corresponds to a full
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# release. 'dev' as a _version_extra string means this is a development version
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_version_major = 0
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_version_minor = 7
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_version_minor = 8
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_version_micro = '0' # use '' for first of series, number for 1 and above
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#_version_extra = 'dev'
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_version_extra = 'dev'
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_version_extra = '' # Uncomment this for full releases
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# Construct full version string from these.
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@ -29,7 +29,7 @@ min_abinit_version = "8.0.8"
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description = "Python package to automate ABINIT calculations and analyze the results."
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# Don't add spaces becase pypi complains about RST
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# Don't add spaces because pypi complains about RST
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long_description = """\
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AbiPy is a Python library to analyze the results produced by `ABINIT <https://www.abinit.org>`_,
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an open-source program for the ab-initio calculations of the physical properties of materials
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@ -2,12 +2,7 @@ TODO list:
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## High priority
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* DONE Get rid of readthedocs
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* Reorganize modules in flowtk to prepare future migration. Modules with gs_works, dfpt_works ...
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qadapter package ... (postponed to v0.7)
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* Use angdeg instead of rprimd in structure_to_abivars if hex or rhomboedral lattice
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* Use angdeg instead of rprimd in structure_to_abivars if hex or rhomboedral lattice
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(tricky because input settings should be preserved)
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* introduce new status for tasks that are removed at runtime e.g. S_CANCELLED
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@ -18,19 +13,15 @@ TODO list:
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* Fix annoying warnings about k-point sampling.
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* DONE Reintegrate AbiPy with new abivars (cleanup?)
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* Check Positive gw_qprange in EPH (Fixed by Henrique)
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* DONE abicomp should accept tolsym args
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* Add support for PSML/UPF format
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* Add iscf to GSR.nc so that we know if we have SCF|NSCF run.
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* Improve exception handling in NetcdfReader
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* Read forces in read_structure ?
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* Read forces in read_structure ? Fix problem MSONable and ArrayWithUnit
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* Automate CHANGELOG creation.
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@ -43,13 +34,9 @@ TODO list:
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## Medium priority
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* remove phononflow
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* Add DOS to GSR file (useful if tetra) Create Dosfile ? Fortran exec?
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* videos in README (atom and hydrogen)
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* ALMOST DONE: Fix travis warnings.
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* videos in README (atom and hydrogen) or screenshot based on jupyterlab
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* Refactor/improve Visualizer
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@ -58,17 +45,11 @@ TODO list:
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* add possibility of changing amu in anaddb/abinit and API to "mix" DDB files
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phonon group velocities (requires extension in netcdf files).
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* DONE Solve problem with visualize in jupyter notebooks (files should be produced in workdir)
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* Scheduler should report info on exceptions (especially if at the end when on_all_ok is invoked)
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* ALMOST DONE: Replace core.tensor with pymatgen tensor
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DONE Use pmg tensor for stress as well.
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Check DielectricTensor in Anaddb from DDB.
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* Add nsppol, nspinor, nspden to HIST file (and other stuff?)
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* Fix bug with SCGW and SKW interpolation reported by Ahn.
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* Fix bug with SCGW and SKW interpolation reported by Ahn. Sort energies
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* Optimize SKW (slow if dense IBZ). Add possibility of initializing SKW
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from nc file produced by Fortran version.
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@ -82,15 +63,13 @@ TODO list:
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* Investigate NaN issue in BECS reported by Ahn if tolvrs instead of tolwfr (tolwfr could activate nbdbuf)
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* DONE Check infra-red dielectric function from DDB.
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* Add input file to NC files (?)
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* Add phonon plot with Longitudinal/transverse character and Z q
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* Add phonon plot with Longitudinal/transverse character and Z q
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## Low priority
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* Rationalze wrappers for mrgdddb .... (raise exception in python if clear error, retcode
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* Rationalze wrappers for mrgdddb .... (raise exception in python if clear error, retcode
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is the returncode of the script not necessarily the retcode of the exe, need to
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parse log file and make sure that all scripts write log files in "abinit" format
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that can be read with EventsParser.
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@ -104,21 +83,18 @@ TODO list:
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* Fix issue with DOJO_REPORT and PAW XML files.
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* DONE plot_networkx does not work with flows containing callbacks e.g. run_qptdm_flow
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FIXED with graphviz
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* Check xsf_write_data and visualization of potentials.
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* Add phbands.to_bxsf and histogram for phonon modes at a given q-point.
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overlap matrix for displacements?
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* Add possibility of specifying the max number of CPUs that can be used
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* Add possibility of specifying the max number of CPUs that can be used
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for a flow at the level of the scheduler.
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* Fix problem with AbiniEvent format, src_file and scr_line (see src/67_common/scprqt.F90)
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Introduce an integer flag (msg_level) to be passed to msg_hndl
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* ABINIT abort file should not be produced if the exit is expected otherwise we
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* ABINIT abort file should not be produced if the exit is expected otherwise we
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can have IO race conditions and ABI_CRITICAL events!!!!!!!
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* Add option max_num_launchers in scheduler.yml
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@ -128,7 +104,7 @@ TODO list:
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* Improvement in the dilatmx error handler:
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[30/03/15 15:15:58] guido petretto: cmq ci sarebbe un'altra cosa che non so se avevi già considerato.
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[30/03/15 15:15:58] guido petretto: cmq ci sarebbe un'altra cosa che non so se avevi già considerato.
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Questo non porta a errori, ma non so se è il
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modo più corretto di gestire la cosa, anche perché non sono sicuro di cosa faaccia abinit esattamente
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[30/03/15 15:16:10] guido petretto: esempio:
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@ -151,8 +127,6 @@ TODO list:
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* integrate improvements in skw by Nicholas.
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Finalize baseclass for ElectronInterpolator
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* ALMOST DONE lobster interface from Guido
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* context manager to change variables (e.g. autoparal)
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* Cleanup and refactoring in OpticTask
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