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Merged
jrlagrone merged 6 commits into from
Jun 23, 2026
Merged

Chem software #469

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e6be592
add phenix
jrlagrone Jun 23, 2026
6155211
load miniforge for conda commands
jrlagrone Jun 23, 2026
93e4c92
add Xtrapol8 module
jrlagrone Jun 23, 2026
f7683c5
fix missing quote
jrlagrone Jun 23, 2026
3a3f54a
fix another missing quote
jrlagrone Jun 23, 2026
574756a
fix another missing quote
jrlagrone Jun 23, 2026
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13 changes: 13 additions & 0 deletions modules/m3/applications/phenix/2.1-6048.lua
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whatis("Phenix")
family("phenix")

load("miniforge")
source_sh('bash', '/hpc/m3/apps/phenix/2.1-6048/phenix_env.sh')

help([[Name: Phenix
Version: 2.1-6048
Website: https://phenix-online.org/
License Owners: John LaGrone / requested by Zoltowski / Approved by Dr. Hites

A comprehensive software package for macromolecular structure determination using crystallographic (X-ray, neutron and electron) and electron cryo-microscopy data.
]])
14 changes: 14 additions & 0 deletions modules/m3/applications/xtrapol8/1.2.9.lua
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whatis("Xtrapol8")
family("xtrapol8")

load("phenix/2.1-6048")
load("ccp4/9.0.015")

set_alias("X8", "phenix.python /hpc/m3/apps/xtrapol8/1.2.9/Fextr.py")

help([[Name: Xtrapol8
Version: 1.2.9
Website: https://github.com/ElkeDeZitter/Xtrapol8

Xtrapol8 is software for the calculation of Fourier difference maps, extrapolated structure factor ampltiudes (ESFAs) and estimation of the occupancy of at triggered state that occupies the crystal at low occupancy.
]])