Ecosyste.ms: Issues

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GitHub / SSCHAcode/CellConstructor issues and pull requests

#103 - GenerateSupercell for the dynamical matrix fix

Pull Request - State: open - Opened by mesonepigreco 3 months ago - 1 comment

#102 - update

Pull Request - State: closed - Opened by mesonepigreco 3 months ago

#101 - Fixed the code for the spectral function calculation

Pull Request - State: open - Opened by mesonepigreco 3 months ago

#100 - Perturbative limit

Pull Request - State: closed - Opened by DjordjeDangic 3 months ago - 6 comments

#98 - Update requirements.txt

Pull Request - State: closed - Opened by mesonepigreco 4 months ago

#97 - Update requirements.txt

Pull Request - State: closed - Opened by mesonepigreco 4 months ago

#96 - Error q points

Pull Request - State: closed - Opened by mesonepigreco 5 months ago
Labels: bug, enhancement

#95 - Interpolation differences between different q-grid

Issue - State: open - Opened by yw-fang 9 months ago

#93 - Phonons.Phonons does not support ibrav!=0

Issue - State: closed - Opened by gjoalland13 10 months ago - 3 comments
Labels: bug

#91 - Improve the Interpolate method in Phonons.py (Fix InterpolateMesh)

Issue - State: open - Opened by mesonepigreco 11 months ago
Labels: bug, enhancement

#90 - Fix the subroutine that identifies if a phonon mode is Raman active.

Issue - State: open - Opened by mesonepigreco 12 months ago - 2 comments
Labels: bug, good first issue, Cleaning

#89 - Update molecular symmetries

Pull Request - State: open - Opened by mesonepigreco 12 months ago

#88 - Added test for the lattice thermal conductivity

Pull Request - State: closed - Opened by DjordjeDangic 12 months ago - 6 comments

#86 - A lot of warnings from the thermal conductivity calculations

Issue - State: closed - Opened by mesonepigreco about 1 year ago - 2 comments
Labels: bug

#83 - ASR in 1D materials

Pull Request - State: open - Opened by mesonepigreco about 1 year ago

#82 - Symmetrization of FC with single precision accuracy

Issue - State: open - Opened by mesonepigreco about 1 year ago

#81 - Slow Diagonalize Supercell

Issue - State: open - Opened by mesonepigreco over 1 year ago - 1 comment
Labels: enhancement

#80 - Diegom spectral function multiprocessing

Pull Request - State: closed - Opened by diegomartinez2 over 1 year ago - 10 comments

#79 - Multiprocessing on spectral function errors while reordening the files

Issue - State: open - Opened by mesonepigreco over 1 year ago - 3 comments

#77 - bug report

Issue - State: closed - Opened by kw600 over 1 year ago - 8 comments
Labels: bug

#76 - Bug when saving the dynamical matrix

Issue - State: closed - Opened by mesonepigreco over 1 year ago
Labels: bug

#75 - Compilation on mac M1 and M2

Issue - State: open - Opened by mesonepigreco over 1 year ago
Labels: Documentation

#74 - Small bug in group velocities

Pull Request - State: closed - Opened by DjordjeDangic over 1 year ago

#73 - `Settings`: fix compatibility bug with python 3.x

Pull Request - State: closed - Opened by bastonero over 1 year ago

#72 - Comply with `PEP 8` and `PEP 621` standards

Issue - State: open - Opened by bastonero over 1 year ago

#69 - Structure.read_scf does not support ibrav != 0

Issue - State: open - Opened by mesonepigreco over 1 year ago

#68 - Support Python 3.11

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

#67 - `Settings`: fix compatibility bug with python 3.x

Pull Request - State: closed - Opened by bastonero over 1 year ago

#66 - Testing and documentation of the phonopy functions in Methods.py

Issue - State: closed - Opened by mesonepigreco over 1 year ago - 1 comment
Labels: Documentation

#65 - Changes in initialization Tensor3 and some spectral routines

Pull Request - State: closed - Opened by rafbianco over 1 year ago

#64 - Changes about Tensor3 in ForceTensor.py and Spectral.py

Pull Request - State: closed - Opened by rafbianco over 1 year ago - 2 comments

#63 - changes about Tensor3 and Spectral.py

Pull Request - State: closed - Opened by rafbianco over 1 year ago

#62 - Thermal conductivity

Pull Request - State: closed - Opened by DjordjeDangic over 1 year ago

#61 - Thermal Conductivity functionality

Pull Request - State: closed - Opened by DjordjeDangic over 1 year ago

#59 - Fast get equivalent atoms

Pull Request - State: closed - Opened by mesonepigreco almost 2 years ago

#58 - Generate Video Of Vibration does not work by default on supercell

Issue - State: closed - Opened by mesonepigreco about 2 years ago - 1 comment
Labels: bug

#57 - Molecular symmetries

Pull Request - State: open - Opened by mesonepigreco about 2 years ago

#56 - Update molecular_symmetry

Pull Request - State: closed - Opened by mesonepigreco about 2 years ago

#54 - Compilation issues in Conda environments (Fortran compiler)

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

#53 - Diegom sobol

Pull Request - State: closed - Opened by diegomartinez2 over 2 years ago - 7 comments

#51 - Implement also Tensor4

Issue - State: open - Opened by mesonepigreco over 2 years ago

#50 - Time the Fourier interpolation of tensor2

Issue - State: open - Opened by mesonepigreco over 2 years ago
Labels: enhancement

#49 - Improve the q_path creation

Issue - State: open - Opened by mesonepigreco over 2 years ago
Labels: enhancement

#48 - Added a new interpolation algorithm for the dynamical matrix

Pull Request - State: open - Opened by mesonepigreco over 2 years ago
Labels: bug, enhancement

#47 - Error if the tensor is initialized in a wrong supercell

Issue - State: open - Opened by mesonepigreco over 2 years ago - 1 comment
Labels: bug

#46 - Add in the developer documentation how to use the GoParallel method

Issue - State: open - Opened by mesonepigreco over 2 years ago
Labels: Documentation

#45 - Diegom spectral function multiprocessing

Pull Request - State: closed - Opened by diegomartinez2 over 2 years ago - 3 comments
Labels: enhancement

#44 - Making the "get_static_correction_along_path" run in parallel

Issue - State: closed - Opened by diegomartinez2 over 2 years ago - 10 comments

#43 - Newbranch

Pull Request - State: closed - Opened by marcocherubini over 2 years ago

#42 - Small improvement

Pull Request - State: closed - Opened by marcocherubini over 2 years ago - 1 comment

#41 - Update the quantum espresso symmetry modules to the last version

Issue - State: open - Opened by mesonepigreco over 2 years ago
Labels: enhancement

#40 - Error when symmetrizing the effetive charges in the supercell

Issue - State: closed - Opened by mesonepigreco almost 3 years ago
Labels: bug

#39 - "fortranobject.o：file or directory not found " error

Issue - State: closed - Opened by JLU-ICCMS-MaYuan almost 3 years ago - 2 comments

#37 - Fast upsilon

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

#36 - MPI broadcast memory limit

Issue - State: open - Opened by mesonepigreco over 3 years ago - 2 comments
Labels: bug

#35 - ValueError in Phonon.ApplySumRule()

Issue - State: closed - Opened by vasalx almost 4 years ago - 4 comments
Labels: bug

#33 - Cmpiling issue in Mac OSX

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

#32 - Bug fixed in diagonal bubble calculation

Pull Request - State: closed - Opened by rafbianco about 4 years ago

#31 - Fix symmetries supercell

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

#30 - Fix diagonalize supercell

Pull Request - State: closed - Opened by mesonepigreco over 4 years ago
Labels: bug

#29 - compiling issue with intel (_intel_fast_memcpy error)

Issue - State: closed - Opened by mayankaditya over 4 years ago - 1 comment

#27 - Small improvementsof the existing routines

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

#26 - When interpolating phonons the first q point is not GAMMA

Issue - State: closed - Opened by mesonepigreco over 4 years ago - 1 comment
Labels: enhancement

#25 - Fast branch INTO MASTER

Pull Request - State: closed - Opened by mesonepigreco over 4 years ago - 1 comment
Labels: enhancement, Cleaning

#24 - Fastforces

Pull Request - State: closed - Opened by marcocherubini over 4 years ago - 1 comment
Labels: enhancement, Cleaning

#23 - Effective charges interpolation

Pull Request - State: closed - Opened by mesonepigreco over 4 years ago
Labels: enhancement

#22 - dynbubble routines and some improvements

Pull Request - State: closed - Opened by rafbianco over 4 years ago - 2 comments

#21 - Now the Symmetries With SPGLIB should be able to adjust the Q star

Pull Request - State: closed - Opened by mesonepigreco over 4 years ago - 1 comment

#20 - Use the same units in the whole code

Issue - State: closed - Opened by rafbianco over 4 years ago - 2 comments
Labels: enhancement

#19 - Remove debugging prints when using AdjustQStar of Phonon class.

Issue - State: closed - Opened by mesonepigreco over 4 years ago - 1 comment
Labels: Cleaning

#18 - Write the atomic displacement in the dynamical matrix

Issue - State: closed - Opened by mesonepigreco over 4 years ago
Labels: Cleaning

#17 - Add intel/mkl and GNU/openblas setup.py scripts

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

#16 - ifort compilation totnum_R error

Issue - State: closed - Opened by iamc over 4 years ago - 2 comments

#15 - OpenBLAS Compilation

Pull Request - State: closed - Opened by iamc over 4 years ago - 1 comment

#14 - Bug in the supercell diagonalization

Issue - State: closed - Opened by mesonepigreco over 4 years ago - 1 comment
Labels: bug

#13 - Add the possibility to automatically build the masses from ASE

Issue - State: closed - Opened by mesonepigreco over 4 years ago
Labels: enhancement

#12 - I/O with phonopy and ASE dynamical matrices

Issue - State: closed - Opened by mesonepigreco over 4 years ago - 1 comment
Labels: enhancement

#11 - Add the possibility to compute forces and energies for a set of configurations

Issue - State: closed - Opened by mesonepigreco over 4 years ago
Labels: enhancement

#10 - All the espresso ibrav

Issue - State: open - Opened by mesonepigreco over 4 years ago
Labels: enhancement

#9 - update

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

#8 - Prima prova di pull request

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

#7 - Error in the q star division when supercell symmetrization is on

Issue - State: closed - Opened by mesonepigreco over 5 years ago - 1 comment
Labels: bug

#6 - Add read ph output espresso

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

#5 - Bug in the q_tot -> q_star division

Issue - State: closed - Opened by mesonepigreco over 5 years ago - 4 comments
Labels: bug

#4 - Rotational Free Energy calculation

Issue - State: open - Opened by EffettiCollaterali over 5 years ago - 1 comment
Labels: bug

#3 - Bug on phonon strain

Issue - State: closed - Opened by mesonepigreco over 6 years ago - 3 comments
Labels: bug

#2 - Work on supercells in q-space

Issue - State: closed - Opened by mesonepigreco over 6 years ago - 1 comment

#1 - Symmetrization of dynamical matrix

Issue - State: closed - Opened by mesonepigreco over 6 years ago - 1 comment