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Addition of FHI-aims interface to CASM #137

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@janklinux janklinux commented Jan 23, 2019

Still needs functional testing which I am on right now, for now:

  1. The user HAS TO define the DFT code in the relax.json of other than vasp
  2. casm setup works for FHI-aims
  3. There has been some redefinition and reorganization of internals read / write of the settings i.e.
  4. Some streamlining of code could be done with respect to common routines and code-specific interfaces
  5. For FHI-aims there is new functionality in terms of surface definitions and relaxation settings that can fix specific parts of the slab
  6. I cleaned up the code to PEP8 in the files I made changes to
  7. I strongly recommend using at least PEP8 standards to maintain python code readability

Jan Kloppenburg and others added 30 commits January 23, 2019 10:55
new file: python/casm/casm/aims/__init__.py
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	new file:   python/casm/casm/aims/aims.py
	new file:   python/casm/casm/aims/io/__init__.py
	new file:   python/casm/casm/aims/io/aimsrun.py
	new file:   python/casm/casm/aims/io/basis.py
	new file:   python/casm/casm/aims/io/control.py
	new file:   python/casm/casm/aims/io/geometry.py
	new file:   python/casm/casm/aims/io/io.py
	new file:   python/casm/casm/aims/io/kpoints.py
	new file:   python/casm/casm/aims/io/parser.py
	new file:   python/casm/casm/aims/io/steps.py
	new file:   python/casm/casm/aims/relax.py
	new file:   python/casm/casm/aimswrapper/__init__.py
	new file:   python/casm/casm/aimswrapper/aimswrapper.py
	new file:   python/casm/casm/aimswrapper/relax.py
modified: python/casm/casm/project/io.py
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	modified:   python/casm/casm/scripts/casm_calc.py
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modified: python/casm/casm/aimswrapper/aimswrapper.py
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	modified:   python/casm/casm/project/io.py
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modified: python/casm/casm/aimswrapper/relax.py
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modified: python/casm/casm/aimswrapper/relax.py
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modified: python/casm/casm/aimswrapper/relax.py
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	modified:   python/casm/casm/wrapper/misc.py
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modified: python/casm/casm/aims/aims.py
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	modified:   python/casm/casm/aimswrapper/relax.py
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modified: python/casm/casm/aims/io/geometry.py
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modified: python/casm/casm/aims/io/geometry.py
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modified: python/casm/casm/aims/io/geometry.py
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	modified:   python/casm/casm/vasp/io/poscar.py
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
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Conflicts:
	python/casm/casm/aims/io/geometry.py

	modified:   python/casm/casm/aims/aims.py
	modified:   python/casm/casm/aims/io/geometry.py
	modified:   python/casm/casm/aimswrapper/aimswrapper.py
	modified:   python/casm/casm/aimswrapper/relax.py
	modified:   python/casm/casm/project/io.py
	modified:   python/casm/casm/wrapper/misc.py
modified: python/casm/README.md
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	modified:   python/casm/casm/aims/io/geometry.py
	modified:   python/casm/casm/aims/io/io.py
	modified:   python/casm/casm/project/io.py
	new file:   python/casm/casm/scripts/casm_bands.py
	modified:   python/casm/casm/scripts/casm_calc.py
	new file:   python/casm/casm/vasp/bands.py
	modified:   python/casm/casm/vaspwrapper/__init__.py
	modified:   python/casm/casm/vaspwrapper/converge.py
	modified:   python/casm/casm/vaspwrapper/relax.py
	modified:   python/casm/casm/vaspwrapper/vaspwrapper.py
	modified:   python/casm/requirements.txt
	modified:   python/casm/setup.py
@janklinux
Merge branch '0.3.X' into 0.3.X
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modified: python/casm/casm/aimswrapper/relax.py
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	modified:   python/casm/casm/project/io.py
	modified:   python/casm/casm/vasp/bands.py
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
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Conflicts:
	python/casm/casm/scripts/casm_calc.py
new file: python/casm/casm/scripts/casm_calc.py
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modified: python/casm/casm/aimswrapper/relax.py
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	modified:   python/casm/casm/wrapper/misc.py
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modified: python/casm/casm/aimswrapper/relax.py
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	modified:   python/casm/casm/scripts/casm_bands.py
	modified:   python/casm/casm/vasp/bands.py
	modified:   python/casm/casm/vasp/io/incar.py
	modified:   python/casm/casm/vasp/relax.py
	modified:   python/casm/casm/vaspwrapper/relax.py
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modified: python/casm/casm/vasp/io/incar.py
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modified: python/casm/casm/aimswrapper/aimswrapper.py
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	modified:   python/casm/casm/scripts/casm_bands.py
	modified:   python/casm/casm/vasp/bands.py
modified: python/casm/casm/project/io.py
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	modified:   python/casm/casm/scripts/casm_bands.py
	modified:   python/casm/casm/vasp/bands.py
modified: python/casm/casm/vasp/bands.py
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new file: python/casm/casm/feff/feff.py
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	modified:   python/casm/casm/project/io.py
modified: python/casm/casm/feff/feff.py
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	modified:   python/casm/casm/project/io.py
	new file:   python/casm/casm/scripts/casm_feff.py
	modified:   python/casm/setup.py
modified: python/casm/casm/feff/feff.py
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	modified:   python/casm/casm/project/io.py
	modified:   python/casm/casm/scripts/casm_feff.py
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modified: python/casm/casm/feff/feff.py
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	modified:   python/casm/casm/project/io.py
modified: python/casm/casm/feff/feff.py
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	modified:   python/casm/casm/project/io.py
	modified:   python/casm/casm/scripts/casm_feff.py
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
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Conflicts:
	python/casm/casm/feff/feff.py
@janklinux
modified: python/casm/casm/feff/feff.py
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@janklinux
new file: python/casm/casm/feff/__init__.py
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	modified:   python/casm/casm/feff/feff.py
janklinux and others added 18 commits April 13, 2019 12:12
@janklinux
modified: python/casm/casm/feff/feff.py
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modified: python/casm/casm/feff/feff.py
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modified: python/casm/casm/feff/feff.py
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modified: python/casm/casm/feff/feff.py
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modified: python/casm/casm/feff/feff.py
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modified: python/casm/casm/scripts/casm_bands.py
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	modified:   python/casm/casm/vasp/bands.py
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modified: python/casm/casm/vasp/bands.py
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modified: python/casm/casm/vasp/bands.py
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modified: python/casm/casm/project/io.py
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	modified:   python/casm/casm/vasp/bands.py
@janklinux
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
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modified: python/casm/casm/vasp/bands.py
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modified: python/casm/casm/feff/feff.py
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	modified:   python/casm/casm/vasp/bands.py
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modified: python/casm/casm/feff/feff.py
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modified: doc/DoxygenLayout.xml
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	modified:   python/casm/casm/aims/io/aimsrun.py
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modified: python/casm/casm/aims/io/aimsrun.py
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	modified:   python/casm/casm/aims/relax.py
	modified:   python/casm/casm/aimswrapper/relax.py
modified: python/casm/casm/aimswrapper/aimswrapper.py
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@janklinux
On branch 0.3.X
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@janklinux
Merge branch '0.3.X' of https://github.com/prisms-center/CASMcode int…
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…o 0.3.X
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@janklinux