pyxaid Activity
PYthon eXtension for Ab Initio Dynamics
Status: Alpha
Brought to you by:
alexvakimov
Activity for pyxaid
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Shudong Wang posted a comment on discussion General Discussion
Dear developers and users, Below is my mian input file, could anyone help me to check where it is not suitable？The system has 255 occupied orbitals, and I want simulate the reconbination time of it. Thanks！ Shudong *params["readcouplings"] = "batch" # How to read all input (Ham and Hprime) files. Possible values: # "batch", "online" Simulation type params["runtype"] = "namd" params["decoherence"] = 1 params["isfield"] = 0 Integrator parameters params["elecdt"] = 1.0 params["nucldt"] = 1.0 params["integrator"]...
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Alexey Akimov committed [6b1088]
Fixed a minor bug with the sum of surface hoppi...
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Initial commit
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Merge branch 'master' of https://github.com/ale...
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Dear developers and users, I am a new user of Pyxaid. Recently I ran some examples...
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Adapted pdos module to the new format of the at...
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Dear Himadri De, Yes, Eric is right. The workflow is organized at the Python script...
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Customized Tut2_small to the UB CCR settings
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Eric posted a comment on discussion General Discussion
Maybe you need to look into the runMD.py runMD1.py distribute.py scripts, and I am...
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Himadri De posted a comment on discussion General Discussion
Hi All, Is there a way to run Pyxaid on workstations which do not have Torque/PBS...
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Commented function call in the module.
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Added xdatcar2inp module that converts the XDAT...
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Added a version of the Tutorial2_small which in...
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Fixed bug in GFSH implementation: there was a m...
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Implemented GFSH, MSSH. Generalized surface hop...
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The function calculate() in the excitation_spec...
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Added a new micro-tutorial showing an example o...
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Added a new module for projected(partial) DOS c...
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Fixed a small bug in py-scr6.py related to conv...
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Added option of having Ham_ matrices in atomic ...
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Alexey Akimov committed [aecbd7]
Added header files in InputStructure.cpp
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Added the method for reading VASP WAVECAR files...
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Fixed couple bugs with decoherence time calcula...
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Add wf_collect option - to collect wavefunction...
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Added step3 for Tutorial #2
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Added Tutorial 2 - small C2H4 (ethylene) system...
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Corrections to new QE I/O formatting - intermed...
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Added Tutorial3, first subsection - Tut3.1 - it...
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Added __init__.py one level up, so one can easi...
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Register new options for nac reading as valid i...
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Correct stdlib-related issues - now comply with...
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Correct stdlib-related issues - now comply with...
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Start implementing GFSH, test convolution idea ...
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Adjusted Makefile to Bluehive2 environment
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Added option for reading NACs and energies from...
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Fixed bug with macrostate indexing
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Changed interface of some functions, to be able...
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Add purostat (working) and test versions of NAC...
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Fix the indexing bug that printed Ham matrix [0...
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