wsmorgan/phonon-enumeration issues and pull requests

#80 - Examples for creating unique displacement configurations

Issue - State: open - Opened by nhew1994 about 1 month ago - 2 comments

#79 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan about 6 years ago - 1 comment

#78 - Updating version in setup.py

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#77 - Fixed formatting issue in cfg file ids.

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#76 - Update to revision 2.1.4.

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#75 - Difference between enumlib and phenm.

Issue - State: open - Opened by wsmorgan over 6 years ago
Labels: bug, needs reproduction

#74 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#73 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#72 - Fixed revision number in setup.py.

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#71 - Fixed Bugs in `makeStr.py`.

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#70 - Zeros removed from concentration list by `makeStr.py`

Issue - State: closed - Opened by wsmorgan over 6 years ago - 1 comment
Labels: bug

#69 - Adding MTP config file creation as optional output for makeStr.py

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#68 - Update to revision 2.0.11. Fixed minor bug in the reading of struct_enum.out.

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#67 - Added the option to output the euids for work with .

Pull Request - State: closed - Opened by wsmorgan over 6 years ago - 1 comment

#66 - Update to revision 2.0.10. Fixed the lattice parameter calculation.

Pull Request - State: closed - Opened by wsmorgan almost 7 years ago - 1 comment

#65 - Changed the title for the VASP style POSCARS to be easily used by qui…

Pull Request - State: closed - Opened by wsmorgan almost 7 years ago - 1 comment

#64 - Update to revision 2.0.8. See History.md.

Pull Request - State: closed - Opened by wsmorgan almost 7 years ago - 1 comment

#63 - Update to revision 2.0.7. See HISTORY.md

Pull Request - State: closed - Opened by wsmorgan about 7 years ago - 1 comment

#62 - Inconsistency in vector_utils _minkowski_reduce_basis

Issue - State: closed - Opened by wsmorgan about 7 years ago - 1 comment
Labels: bug, help wanted, beginner

#61 - Python 3 integer division issues in SmithNormalForm

Issue - State: closed - Opened by wsmorgan about 7 years ago - 1 comment
Labels: bug, beginner

#60 - Python 3 SmithNormalForm error

Issue - State: closed - Opened by jerjorg about 7 years ago - 2 comments
Labels: bug, invalid

#59 - Update to revision 2.0.5. See HISTORY.md

Pull Request - State: closed - Opened by wsmorgan about 7 years ago - 1 comment

#58 - wrong number of symmetry operations returned by symmetry.get_spaceGroup

Issue - State: closed - Opened by wsmorgan about 7 years ago - 1 comment
Labels: bug

#57 - Update to revision 2.0.4. See HISTORY.md

Pull Request - State: closed - Opened by wsmorgan over 7 years ago - 1 comment

#56 - The L and R transforms returned by grouptheory.SmithNormalForm don't work.

Issue - State: closed - Opened by wsmorgan over 7 years ago - 1 comment
Labels: bug

#55 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan over 7 years ago - 1 comment

#54 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan over 7 years ago - 1 comment

#53 - When not doing a subset enumeration the code should be optizimed

Issue - State: open - Opened by wsmorgan over 7 years ago
Labels: enhancement, help wanted

#52 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan over 7 years ago - 1 comment

#51 - makeStr.py transpose

Issue - State: closed - Opened by wsmorgan over 7 years ago - 1 comment
Labels: bug

#50 - Update to Revision 1.8.3

Pull Request - State: closed - Opened by wsmorgan almost 8 years ago - 1 comment

#49 - Update to Revision 1.8.2.

Pull Request - State: closed - Opened by wsmorgan almost 8 years ago - 1 comment

#48 - Enumeration Hangs

Issue - State: closed - Opened by rosenbrockc almost 8 years ago - 1 comment

#47 - Updated the code to revision 1.8.0. See HISTORY.md.

Pull Request - State: closed - Opened by wsmorgan almost 8 years ago - 1 comment

#46 - Update to Revision 1.7.1. See HISTORY.md.

Pull Request - State: closed - Opened by wsmorgan almost 8 years ago - 1 comment

#45 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan about 8 years ago
Labels: enhancement

#44 - makeStr.py should have a way to view the VASP POSCAR files.

Issue - State: open - Opened by wsmorgan about 8 years ago
Labels: enhancement, help wanted

#43 - The -distribution option should run even if -polya hasn't been run yet.

Issue - State: closed - Opened by wsmorgan about 8 years ago - 1 comment
Labels: enhancement

#42 - Make a code option that will run a full enumeration with a single command.

Issue - State: closed - Opened by wsmorgan about 8 years ago - 1 comment
Labels: enhancement

#41 - Error in vector_utils.py.

Issue - State: closed - Opened by wsmorgan about 8 years ago - 1 comment
Labels: bug

#40 - Updated to Revision 1.6.0

Pull Request - State: closed - Opened by wsmorgan about 8 years ago

#39 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan about 8 years ago

#38 - When no concentration restrictions are given the concentrations ranges generated are not correct.

Issue - State: closed - Opened by wsmorgan about 8 years ago - 1 comment
Labels: bug

#37 - Phenum dev

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#36 - Concentrations aren't properly sorted.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#35 - Zeros in generated concentration ranges cause infinite loops

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#34 - makeStr.py outfile option doesn't work

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#33 - Add a rattle option to makestr.py

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#32 - Species and Lattice Parameter for `makestr.py`

Issue - State: closed - Opened by rosenbrockc over 8 years ago - 1 comment
Labels: enhancement

#31 - Option to Specify `cells.*` Directory

Issue - State: closed - Opened by rosenbrockc over 8 years ago - 1 comment
Labels: enhancement

#30 - Slight change to the output format.

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#29 - Update to include makestr.py as part of the package.

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#28 - Structure Range for `makestr.py`

Issue - State: closed - Opened by rosenbrockc over 8 years ago - 1 comment
Labels: enhancement

#27 - Incorrect number of structures in generated enum.in file.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#26 - Incorrect n

Issue - State: closed - Opened by wsmorgan over 8 years ago

#25 - Updated to revision 1.4.4

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#24 - Output file contained to many structures

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#23 - Custom Output File

Issue - State: closed - Opened by rosenbrockc over 8 years ago - 1 comment
Labels: bug

#22 - Visualize the HNFs for the non-expert user

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#21 - Enumerate limited by HNF or concentration

Issue - State: closed - Opened by rosenbrockc over 8 years ago - 1 comment
Labels: enhancement

#20 - Distribution Output to File

Issue - State: closed - Opened by rosenbrockc over 8 years ago - 1 comment
Labels: enhancement

#19 - Remove superperiodic structures form the output cells.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#18 - Added a path tag to the top of the executable script.

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#17 - Updates to the setup.py file.

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#16 - Refactored the code. Added all the unit tests for the code. Moved some files and removed some files that aren't used anymore.

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#15 - Error for some basis vectors for generating the space group.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#14 - The options of size, concs, and shape does'n write out properly.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#13 - Fixed issue #11

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#12 - Make struct_enum.in

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug, enhancement

#11 - Error with cells.* when test cases change.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#10 - Have the code generate an enum.in file depending on how many structures the user wants.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#9 - Remove dependence on enum.x

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#8 - Added new features to the code and fixed a few bugs. See HISTORY.md R…

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#7 - Need a second executable that turns the data in enum.out into VASP POSCARS

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#6 - Need to add a command line option to specify the name of or path to the executable

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#5 - Polya dist

Pull Request - State: closed - Opened by wsmorgan over 8 years ago

#4 - Need to include meaningful description of arrows in output format.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#3 - Add a python code that can find the arrow group from the provided HNF SNF and left transform

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: enhancement

#2 - Can't enumerate only a single HNF.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

#1 - Error in burnside polya.

Issue - State: closed - Opened by wsmorgan over 8 years ago - 1 comment
Labels: bug

GitHub / wsmorgan/phonon-enumeration issues and pull requests