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NWChemEx
/
SimDE
Software development kit for the NWChemEx Community.
https://nwchemex.github.io/SimDE/
Apache License 2.0
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AO Integrals
#148
jwaldrop107
opened
1 week ago
3
Update to Catch Version 3
#147
jwaldrop107
closed
1 month ago
1
`-Wall` Compliant
#146
jwaldrop107
closed
5 months ago
1
Update Atomic Number Type
#145
jwaldrop107
closed
5 months ago
1
Test with Clang-14
#144
jwaldrop107
closed
5 months ago
1
Dynamics
#143
ryanmrichard
opened
6 months ago
0
Provisional Derivative Property Types
#142
jwaldrop107
closed
5 months ago
2
Derivative 1.0
#141
ryanmrichard
closed
6 months ago
1
Removes "private" from Chemist
#140
ryanmrichard
closed
8 months ago
1
Minor Change to Trigger CI
#139
jwaldrop107
closed
8 months ago
1
1.0 Release
#138
ryanmrichard
closed
8 months ago
0
Remove Duplicate Key in `.clang-format`
#137
jwaldrop107
closed
8 months ago
1
Release vs. experimental split
#136
ryanmrichard
closed
9 months ago
2
Property types for optimization
#135
keceli
opened
10 months ago
3
Python bindings for property types
#134
keceli
closed
10 months ago
1
Organization Name Change
#133
jwaldrop107
closed
10 months ago
1
Use New CI Workflows
#132
jwaldrop107
closed
10 months ago
1
Capitalization convention for input/result names in PTs
#131
ryanmrichard
opened
11 months ago
0
Export AOEnergy property type
#130
keceli
closed
11 months ago
1
Add Pybind11 STL header to `export_simde.hpp`
#129
jwaldrop107
closed
12 months ago
1
Export molecular basis set
#128
keceli
closed
12 months ago
1
Basis set swap
#127
jwaldrop107
closed
1 year ago
1
Change the installation directory name back to default
#126
yzhang-23
closed
1 year ago
1
Branch name changed to master for the base image rebuilding workflow
#125
yzhang-23
closed
1 year ago
1
Image build test release
#124
yzhang-23
closed
1 year ago
1
Adds instructions for building SimDE (with Pybind11 bindings)
#123
ryanmrichard
closed
1 year ago
1
Handle Derivative Order in `IntegralFactory` Property Type
#122
wavefunction91
closed
1 year ago
1
Use NWXCMake version info
#121
jwaldrop107
closed
1 year ago
1
Python Bindings
#120
ryanmrichard
closed
1 year ago
0
Migrate IntegralShape Property Type from Integrals
#119
wavefunction91
closed
1 year ago
1
fix for molecule refactor (#116)
#118
keceli
closed
1 year ago
0
Guess density
#117
kgasperich
closed
1 year ago
9
fix for molecule refactor
#116
ryanmrichard
closed
1 year ago
1
Changes for 1.0 of PluginPlay
#115
ryanmrichard
closed
1 year ago
1
Switch to CMaize
#114
zachcran
closed
1 year ago
1
Fix `MolecularBasisSet` Ptype
#113
jwaldrop107
closed
1 year ago
1
Fix `AtomDenFromZ` typedef
#112
jwaldrop107
closed
1 year ago
1
Fix include
#111
hjjvandam
closed
1 year ago
1
`Manager` Replacement Property Types
#110
jwaldrop107
closed
1 year ago
1
Atomic Density PT
#109
kgasperich
closed
1 year ago
3
Fixed cxx api documentation issue
#108
quazirafi
closed
1 year ago
1
BPHash Removal Changes
#107
ryanmrichard
closed
1 year ago
5
Add IntegralFactory Property Types
#106
jwaldrop107
closed
1 year ago
1
Automated Versioning
#105
quazirafi
closed
1 year ago
1
Enabled ninja build support
#104
quazirafi
closed
1 year ago
0
[WIP] SAD guess PTs
#103
kgasperich
opened
1 year ago
0
Use NWXCMake modules
#102
keceli
closed
1 year ago
0
Parallel Build Support for GCC and Clang
#101
quazirafi
closed
1 year ago
0
Start derivative PR
#100
ryanmrichard
closed
1 year ago
1
YAML conversion
#99
quazirafi
closed
2 years ago
0
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