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Releases: GES-compchem/GES-comp-echem

0.1.33a

09 May 12:54
@lbabetto lbabetto
0.1.33a
6431be5
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0.1.33a Pre-release
Pre-release 
Merge pull request #48 from GES-lbabetto/main

fixed export of ".species" pickle with incorrect name
Assets 2
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0.1.32a

09 May 12:28
@lbabetto lbabetto
0.1.32a
47e34d2
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0.1.32a Pre-release
Pre-release 
Merge pull request #47 from GES-lbabetto/main

switched to try/except because of key error for OMP_NUM_THREADS not set
Assets 2
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0.1.31a

09 May 12:16
@lbabetto lbabetto
0.1.31a
4ba0533
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0.1.31a Pre-release
Pre-release 
Merge pull request #46 from GES-lbabetto/main

implemented config module for storing __NCORES__ global variable
Assets 2
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0.1.30a

09 May 09:29
@lbabetto lbabetto
0.1.30a
b32859d
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0.1.30a Pre-release
Pre-release 
Merge pull request #44 from GES-lbabetto/main

code now takes nproc from OMP_NUM_THREADS if available
Assets 2
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0.1.29a

05 May 15:31
@lbabetto lbabetto
0.1.29a
aecbfe1
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0.1.29a Pre-release
Pre-release 
Merge pull request #43 from GES-lbabetto/main

Moved functions output to logger
Assets 2
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0.1.28a

04 May 10:14
@lbabetto lbabetto
0.1.28a
76d5756
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0.1.28a Pre-release
Pre-release 
Merge pull request #41 from GES-lbabetto/main

BUGFIX: moved reorder_energies to after checking deprotomers exist
Assets 2
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0.1.27a

04 May 08:34
@lbabetto lbabetto
0.1.27a
87dbb6f
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0.1.27a Pre-release
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Merge pull request #40 from GES-lbabetto/main

version bump
Assets 2
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0.1.26a

02 May 16:02
@lbabetto lbabetto
0.1.26a
1574013
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0.1.26a Pre-release
Pre-release 
Merge pull request #36 from GES-lbabetto/main

fixed package_data not being updated for code refactoring
Assets 2
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0.1.25a

02 May 15:54
@lbabetto lbabetto
0.1.25a
a73afa4
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0.1.25a Pre-release
Pre-release 
Merge pull request #35 from GES-lbabetto/main

fixed nproc for oneeloxidation.py
Assets 2
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0.1.24a

02 May 10:17
@lbabetto lbabetto
0.1.24a
b4d5691
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0.1.24a Pre-release
Pre-release 
Merge pull request #34 from GES-lbabetto/33-code-refactoring-+-adding…
Assets 2
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