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Fortran

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

FortranEmerging

Stars

2

Forks

2

Contributors

8

Last push

3d ago

Recent commits

Latest commits.

Fix upload file namespace
17a3cf9Philipp Pracht7mo ago
Fix CI upload namespace
d364d59Philipp Pracht7mo ago
Correct branch name on GH workflow
3f19b05Philipp Pracht7mo ago
3.0.2 maintenance (#456)
6257b08Philipp Pracht7mo ago
Reinitialize env%calc between timestep iterations (#453)
163f50aCher-Tian Ser7mo ago

g-xTB with numerical gradients (#437)

c39758dPhilipp Pracht11mo ago

Dev/uhf specification (#433)

148b2b1Jonathan Schöps11mo ago

fix call in qcg (#429)

3f5933dPhilipp Pracht12mo ago

Top contributors

Builders behind this project.

jonathan-schoeps