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ChangeLog
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ChangeLog
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CHANGES IN VERSION 0.1.5
========================
LD/2014-09-04:
- Fixed bug when generating phase shifts with multiple atoms of one element with different tags and coordinates.
- Updated setup.py dependencies to accept wide range of numpy and scipy versions (avoiding compiling from source when using pip).
- Added more printing when generating phase shifts in verbose mode.
CHANGES IN VERSION 0.1.4
========================
LD/2014-07-04:
- Attempted fix for copying files using '/cygdrive' style paths when executing script from native Windows Python.
- Fixed '-g' command line option so that it no longer requires a surplus argument.
- Phase shift specific lmax values can be specified using '<name>_<oxidation>_lmax<int>'
in phase shift <tag> or else add lines with 'lmax: <tag> <int>' in *.bul or *.inp files.
- Added 'curve' format e.g. (X Y ...) for easy plotting of phase shifts.
LD/2014-07-07:
- Added custom energy range with '--range <initial_energy>,<energy_step>,<final_energy>'
or have an input line 'erg: <initial_energy> <energy_step> <final_energy>' in *.bul or
*.inp files.