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Merge remote-tracking branch 'origin/revive' into revive
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ryanmrichard committed May 28, 2024
2 parents 1ef8f8b + 2e24d6a commit 9d6abb7
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14 changes: 14 additions & 0 deletions .clang-format
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# Copyright 2024 GhostFragment
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

---
Language: Cpp
# BasedOnStyle: Mozilla
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14 changes: 14 additions & 0 deletions .gitignore
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# Copyright 2024 GhostFragment
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

################################################################################
#
# The master .gitignore lives at NWChemEx-Project/DeveloperTools. The .gitignore
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16 changes: 16 additions & 0 deletions README.md
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<!--
~ Copyright 2024 GhostFragment
~
~ Licensed under the Apache License, Version 2.0 (the "License");
~ you may not use this file except in compliance with the License.
~ You may obtain a copy of the License at
~
~ http://www.apache.org/licenses/LICENSE-2.0
~
~ Unless required by applicable law or agreed to in writing, software
~ distributed under the License is distributed on an "AS IS" BASIS,
~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
~ See the License for the specific language governing permissions and
~ limitations under the License.
-->

# GhostFragment

GhostFragment is a computational chemistry library focused on reusable, modular
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16 changes: 16 additions & 0 deletions docs/source/README.md
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<!--
~ Copyright 2024 GhostFragment
~
~ Licensed under the Apache License, Version 2.0 (the "License");
~ you may not use this file except in compliance with the License.
~ You may obtain a copy of the License at
~
~ http://www.apache.org/licenses/LICENSE-2.0
~
~ Unless required by applicable law or agreed to in writing, software
~ distributed under the License is distributed on an "AS IS" BASIS,
~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
~ See the License for the specific language governing permissions and
~ limitations under the License.
-->

# Build the Documentation for GhostFragment

This directory contains the source files for GhostFragment's documentation.
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/cap_methods/fmo.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
##################
FMO Capping Method
##################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/cap_methods/h_capping.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
#########
H Capping
#########
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/cap_methods/index.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
###############
Capping Methods
###############
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/cap_methods/other_caps.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
###################
Other Types of Caps
###################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/embed_methods/density.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
.. _density_embedding:

#################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/embed_methods/index.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
####################
Embedding Algorithms
####################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/embed_methods/point_charge.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
######################
Point Charge Embedding
######################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/dclc.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
.. _DCLC_fragmentation_method:

#########################################################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/fea.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
.. _fea_frag_method:

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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/gebf.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
##########################
GEBF Fragmentation Methods
##########################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/index.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
########################
Fragmentation Algorithms
########################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/mfcc.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
.. _mfcc_frag_method:

#########################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/mta.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
##########################################
Molecular Tailoring Approach Fragmentation
##########################################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/other.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
##############################
Other Fragmentation Algorithms
##############################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/frag_methods/smf.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
#######################################################
Systematic Molecular Fragmentation Fragmentation Method
#######################################################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/index.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
#####################################
Algorithms for Fragment-Based Methods
#####################################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/screening_methods/distance.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
###################################
Distance Based Screening Procedures
###################################
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14 changes: 14 additions & 0 deletions docs/source/background/algorithms/screening_methods/index.rst
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.. Copyright 2024 GhostFragment
..
.. Licensed under the Apache License, Version 2.0 (the "License");
.. you may not use this file except in compliance with the License.
.. You may obtain a copy of the License at
..
.. http://www.apache.org/licenses/LICENSE-2.0
..
.. Unless required by applicable law or agreed to in writing, software
.. distributed under the License is distributed on an "AS IS" BASIS,
.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
.. See the License for the specific language governing permissions and
.. limitations under the License.
#################
Screening Methods
#################
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