msg-byu/enumlib issues and pull requests

#120 - Exchangable duplicates

Issue - State: closed - Opened by t-reents over 1 year ago - 2 comments

#119 - Problem in enumerating fixed concentration and fixed size structures

Issue - State: closed - Opened by sgodse16 over 1 year ago - 5 comments

#118 - Problem: STOP Bad inverse for transformation matrix: get_rotation_perm_lists

Issue - State: closed - Opened by Minotakm over 1 year ago - 8 comments

#117 - Problem with input vectors in function 'is_equiv_lattice'

Issue - State: closed - Opened by t-reents almost 2 years ago - 13 comments

#116 - Add preamble to makeStr.py

Pull Request - State: closed - Opened by shyuep about 2 years ago - 1 comment

#115 - Can not generate derivative structures with fixed concentration range

Issue - State: closed - Opened by Arindamsannyal over 2 years ago - 2 comments

#114 - Compiling error and not linking to pymatgen EnumerateStructureTransformation()

Issue - State: closed - Opened by Asif-Iqbal-Bhatti over 2 years ago - 2 comments

#113 - Error when make makestr.x

Issue - State: closed - Opened by thienbinh92 almost 3 years ago - 2 comments

#112 - ll

Issue - State: closed - Opened by XinhaoLi24 about 3 years ago

#111 - Fixed bug introduced when fixing the "present" problem

Pull Request - State: closed - Opened by glwhart about 3 years ago

#110 - Bug fix for problem introduced with inactive site extension

Pull Request - State: closed - Opened by glwhart over 3 years ago

#109 - lines 1077 onward need some final work to fix the inactive site stuff…

Pull Request - State: closed - Opened by glwhart over 3 years ago

#108 - Update conda channel

Pull Request - State: closed - Opened by jan-janssen over 3 years ago

#107 - Conda-Forge packages

Issue - State: closed - Opened by shyamd over 3 years ago - 16 comments

#106 - Updated makeStr.py

Pull Request - State: closed - Opened by glwhart almost 4 years ago

#105 - Modified the format of the 'conf_id' tag in MTP-style config files. T…

Pull Request - State: closed - Opened by glwhart almost 4 years ago

#104 - Increase the number of digits written when an mtp-style `cfg` file is created from struct_enum.out

Pull Request - State: closed - Opened by glwhart almost 4 years ago

#103 - error: make convert_structures_to_enumformat.x

Issue - State: closed - Opened by houzf about 4 years ago - 1 comment

#102 - error from "make find_structure_in_list.x"

Issue - State: closed - Opened by houzf about 4 years ago - 2 comments

#101 - Dead links to papers in README

Issue - State: closed - Opened by pmla over 4 years ago - 5 comments

#100 - Fix inconsistent precision in lattice vectors for MTP.cfg

Pull Request - State: closed - Opened by braydenbekker over 4 years ago

#99 - Cannot generate structures

Issue - State: closed - Opened by yufeib almost 5 years ago - 3 comments
Labels: bugs (not critical), help wanted

#98 - Update to most recent symlib.

Pull Request - State: closed - Opened by wsmorgan almost 5 years ago

#97 - Update enumlib to latest copy of symlib

Pull Request - State: closed - Opened by glwhart almost 5 years ago

#96 - Merge pull request #1 from msg-byu/master

Pull Request - State: closed - Opened by glwhart almost 5 years ago

#95 - Changed some pointers to allocatables so UNCLE will compile

Pull Request - State: closed - Opened by glwhart almost 5 years ago

#94 - Cannot generate structures with more than 10 types.

Issue - State: open - Opened by afonari about 5 years ago
Labels: enhancement, help wanted

#93 - Need to reactivate some unit tests

Issue - State: open - Opened by glwhart about 5 years ago
Labels: Tests needed

#92 - Created a unit test of the enumeration routine for fixed sites.

Pull Request - State: closed - Opened by braydenbekker about 5 years ago

#91 - Added automatic versioning functionality

Pull Request - State: closed - Opened by glwhart about 5 years ago - 1 comment

#90 - Comparison to old/new results after SNF/HNF changes

Pull Request - State: closed - Opened by glwhart about 5 years ago

#89 - Is it possible to tell which version of enumlib a given enum.x binary is?

Issue - State: closed - Opened by mkhorton over 5 years ago - 11 comments

#88 - YAML: Change the input scheme so that users define input with a YAML file instead of fixed format input

Issue - State: open - Opened by glwhart over 5 years ago
Labels: enhancement

#87 - Rev. 2.0.2

Pull Request - State: closed - Opened by jerjorg over 5 years ago

#86 - Added 'conf_id' counter to the config writing function

Pull Request - State: closed - Opened by haydensoliver over 5 years ago - 2 comments

#85 - Strange bug with enumeration of rock-salt system

Issue - State: open - Opened by shyuep over 5 years ago - 9 comments
Labels: bugs (not critical)

#84 - EXAMPLES file is slightly out of date with new format of output file

Issue - State: closed - Opened by glwhart over 5 years ago - 1 comment
Labels: cosmetics

#83 - Possible regression, "d-vector didn't permute in map_dvector_permutation"

Issue - State: closed - Opened by mkhorton over 5 years ago - 15 comments

#82 - Fixed bug in `makeStr.py`.

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

#81 - New behavior is different that the old one

Issue - State: closed - Opened by afonari almost 6 years ago - 11 comments
Labels: bugs (not critical)

#80 - Inactive site testing for recursively stabilized algorithm

Issue - State: open - Opened by glwhart almost 6 years ago - 1 comment
Labels: Tests needed

#79 - Updated enumlib to handle inactive sites without enumerating them

Pull Request - State: closed - Opened by glwhart almost 6 years ago

#78 - makeStr.py reading lattice point error

Issue - State: closed - Opened by googhgoo about 6 years ago - 4 comments

#77 - Failure when enumerate A1.2B0.8C1.4D0.6

Issue - State: closed - Opened by zhongpc about 6 years ago - 4 comments

#76 - Fix for issue #73.

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

#75 - Exit with error should return non-zero exit code

Issue - State: closed - Opened by afonari about 6 years ago - 1 comment
Labels: enhancement

#74 - Inconsistency on first example in walkthrough.

Pull Request - State: closed - Opened by natefoulk4 about 6 years ago

#73 - Concentration restricted enumeration yields equivalent structures

Issue - State: closed - Opened by magnusrahm over 6 years ago - 2 comments
Labels: bugs (not critical), help wanted

#72 - Arrow enumeration fails for non cubic cases

Issue - State: closed - Opened by wsmorgan over 6 years ago - 1 comment
Labels: bugs (not critical)

#71 - fatal error when compile enumlib

Issue - State: closed - Opened by woshijamess over 6 years ago - 5 comments

#70 - Add Travis CI

Pull Request - State: closed - Opened by afonari over 6 years ago

#69 - Exit gracefully when index is out of range

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

#68 - error when using enumlib

Issue - State: closed - Opened by Backtorp over 6 years ago - 2 comments

#67 - enumlib crash

Issue - State: closed - Opened by afonari over 6 years ago - 6 comments

#66 - d-vector didn't permute in map_dvector_permutation

Issue - State: closed - Opened by afonari over 6 years ago - 2 comments
Labels: bugs (not critical)

#65 - Tests needed for the supercell generator...and we have no metric yet

Issue - State: open - Opened by glwhart over 6 years ago
Labels: Tests needed

#64 - Second command-line argument to enforce original algorithm

Issue - State: open - Opened by glwhart over 6 years ago - 2 comments
Labels: cosmetics, Tests needed

#63 - Updates to the supercell code.

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

#62 - Allow old algorithm (to get the degeneracies) to be enforced through command-line parameter

Pull Request - State: closed - Opened by afonari over 6 years ago - 3 comments

#61 - Degeneracy question

Issue - State: closed - Opened by afonari over 6 years ago - 10 comments

#60 - Allow large cells in POSCARs from makeStr.f90

Pull Request - State: closed - Opened by afonari almost 7 years ago

#59 - Added the ability for `makeStr.py` to write config files in addition to VASP POSCARs.

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

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

Issue - State: closed - Opened by wsmorgan almost 7 years ago - 2 comments
Labels: bugs (not critical)

#57 - Make termcolor optional in makeStr.py

Pull Request - State: closed - Opened by afonari almost 7 years ago - 2 comments

#56 - Fixed the bug reported in issue #54.

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

#55 - Fixed rounding error in HNF_profiler.f90.

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

#54 - Possible bug in makeStr.py

Issue - State: closed - Opened by feifzhou almost 7 years ago - 2 comments

#53 - Adding supercell convergence code and fixing bug in makeStr.py

Pull Request - State: closed - Opened by wsmorgan almost 7 years ago - 6 comments

#52 - Question about concentration constraint

Issue - State: closed - Opened by feifzhou almost 7 years ago - 10 comments

#51 - Possible bug in non-concentration restricted cases.

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

#50 - Help with fixed concentrations input

Issue - State: closed - Opened by afonari almost 7 years ago - 4 comments

#49 - Update to revision 1.0.12

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

#48 - IMPT: Potentially severe issue in Enumlib

Issue - State: closed - Opened by shyuep almost 7 years ago - 2 comments

#47 - Updated to Revision 1.0.10

Pull Request - State: closed - Opened by nycmouli about 7 years ago - 2 comments

#46 - Fixed bug reported in issue #45

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

#45 - makestr.py is generating the wrong structure

Issue - State: closed - Opened by nycmouli about 7 years ago - 2 comments

#44 - Tagged release

Issue - State: closed - Opened by mkhorton over 7 years ago - 4 comments

#43 - Enumlib is very slow for supercells

Issue - State: closed - Opened by shyuep over 7 years ago - 15 comments

#42 - Finally got the symlib submodule to update properly.

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

#41 - Fixed a line I missed in the Makefile. Updated the symlib version being checked out.

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

#40 - polya seems to have disappeared?

Issue - State: closed - Opened by shyuep over 7 years ago - 8 comments

#39 - Fixed errors with compilation of some of the lesser used executables. Removed polya submodule.

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

#38 - Can't compile makeperovstr.x

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

#37 - Can't compile convert_structures_to_enumformat.x.

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

#36 - Update makefile to compile dependencies.

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

#35 - Can't compile 2Dplot.x

Issue - State: closed - Opened by wsmorgan over 7 years ago - 4 comments
Labels: bugs (not critical)

#34 - Problem in makefile (path to libraries)

Issue - State: closed - Opened by glwhart over 7 years ago - 1 comment

#33 - compare_enum_files.x won't compile.

Issue - State: closed - Opened by wsmorgan over 7 years ago - 3 comments

#32 - Update to revision 1.0.6.

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

#31 - Incorrect conditions for enum3 usage.

Issue - State: closed - Opened by wsmorgan over 7 years ago - 2 comments

#30 - Fixed a bug in makeStr.py. Now at revision 1.0.5.

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

#29 - Mac OSX compile fails

Issue - State: closed - Opened by shyuep over 7 years ago - 1 comment

#28 - The recursively stabilized enum and the polya executable are both now fully implemented.

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

#27 - Conda package for enumlib

Issue - State: closed - Opened by shyuep about 8 years ago - 2 comments

#26 - Revert "Added all the source code for the enum4 style code. This includes updating the makefile to utilize the polya algorithm, adding the source code for the polya algorithm, changing tree_class to be fully functional, creating a new subroutines in labeling_related for enum4 including enum4 and write_single_labeling, adding a new subroutine to sorting.f90 and updating derivative_structure_generator to use the new code."

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

GitHub / msg-byu/enumlib issues and pull requests