Postdoc in ab initio computational chemistry, working on bootstrap embedding methods.
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Massachusetts Institute of Technology
- Cambridge, USA
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ghb24/NECI_STABLE
ghb24/NECI_STABLE PublicStandalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
331 contributions in the last year
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Activity overview
Contributed to
troyvvgroup/quemb,
mcocdawc/chemcoord,
gkclab/libdmet_preview
and 6 other
repositories
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Contribution activity
January 2025
Created 18 commits in 2 repositories
Created a pull request in troyvvgroup/quemb that received 3 comments
Simplify init
moved the saving operation out of the init method.
don't redundantly store information from fobj
, but use fobj
itself directly.
+143
−169
lines changed
•
3
comments
Opened 19 other pull requests in 2 repositories
mcocdawc/chemcoord
2
open
12
merged
2
closed
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Type hinting
This contribution was made on Jan 19
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support also 3.13
This contribution was made on Jan 17
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Small fixes
This contribution was made on Jan 15
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added additional test for
get_fragment
and a commentThis contribution was made on Jan 14 -
Use easy parallelization
This contribution was made on Jan 13
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removed future
This contribution was made on Jan 13
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Use easy parallelization
This contribution was made on Jan 13
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Use numpy functions
This contribution was made on Jan 13
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support pyscf
This contribution was made on Jan 10
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Reorganise namespaces
This contribution was made on Jan 9
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also build the documentation as part of test suite
This contribution was made on Jan 8
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enforce more checks
This contribution was made on Jan 8
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Ruff check
This contribution was made on Jan 7
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Ruff check
This contribution was made on Jan 7
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Ruff format
This contribution was made on Jan 7
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Fixed xyz parsing bug #102
This contribution was made on Jan 7
troyvvgroup/quemb
2
open
1
merged
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added chemical fragmentation
This contribution was made on Jan 13
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Use threadpool
This contribution was made on Jan 13
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Make numpy shorter
This contribution was made on Jan 10
Reviewed 6 pull requests in 1 repository
troyvvgroup/quemb
6 pull requests
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Graph theoretic fragmentation via
graphgen
.This contribution was made on Jan 17 -
Make numpy shorter
This contribution was made on Jan 13
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Dataclass for solver kwargs
This contribution was made on Jan 10
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More type annotations + simpler boolean expressions
This contribution was made on Jan 9
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Adding Veff0 to molecular code
This contribution was made on Jan 9
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Final scratch dir attempt
This contribution was made on Jan 8
Created an issue in troyvvgroup/quemb that received 1 comment
issues with graphgen
While comparing the output of the different fragmentation codes, i.e. "autogen", "graphgen" and my upcoming "chemgen" (#85) for larger molecules I …
4 tasks
Opened 8 other issues in 2 repositories
mcocdawc/chemcoord
5
open
2
closed
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Fix the dummy insertion issue
This contribution was made on Jan 16
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add more typing
This contribution was made on Jan 16
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Implement support for redundant internal coordinates.
This contribution was made on Jan 13
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Add parallelization where possible
This contribution was made on Jan 13
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Replace jitted functions with numpy where possible
This contribution was made on Jan 13
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improve namespace structure
This contribution was made on Jan 8
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Improve documentation building
This contribution was made on Jan 8
troyvvgroup/quemb
1
open
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update chemcoord dependency
This contribution was made on Jan 17