mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-11-03 12:43:58 +01:00
more cleanup
This commit is contained in:
Ravindra Shinde
parent
5edd886ef0
commit
b3434d6a34
@ -2,23 +2,13 @@
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FC = ifort
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FC = ifort
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FCFLAGS = -O2
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FCFLAGS = -O2
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LIBS = -L/home/neelravi/devel/libfdf-original/lib
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LIBS = -L/usr/local/lib
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INCLUDES = -I/home/neelravi/devel/libfdf-original/include
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INCLUDES = -I/usr/local/include
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LDFLAGS = -lfdf
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LDFLAGS = /usr/local/lib/libfdf.a
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SOURCE = iochamp.f90
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SOURCE = iochamp.f90
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OBJECTS = iochamp.o
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MODULES = m_periodic_table.F90 m_keywords.F90
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OBJECTS = m_periodic_table.o m_keywords.o
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#default: parser
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PROJECT = iochamp.o
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#parser: $(OBJECTS)
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# $(FC) -o parser $(OBJECTS)
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#$(OBJECTS): $(SOURCE)
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$(FC) $(FCFLAGS) $(SOURCE) $(LDFLAGS) $(LIBS) $(INCLUDES) -o $(OBJECTS)
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#clean:
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# $(RM) $(OBJECTS)
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159
parser/README.md
159
parser/README.md
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# Documentation for using the modern fortran parser
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<!-- Thanks for visiting [The Markdown Guide](https://www.markdownguide.org)!
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This Markdown cheat sheet provides a quick overview of all the Markdown syntax elements. It can’t cover every edge case, so if you need more information about any of these elements, refer to the reference guides for [basic syntax](https://www.markdownguide.org/basic-syntax) and [extended syntax](https://www.markdownguide.org/extended-syntax). -->
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## Get the code
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The parser uses a modified libfdf library. This is included in this repository as a submodule. To clone the project, do
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`git clone --recurse-submodules https://github.com/TREX-CoE/iof08.git`
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## Compilation
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## Integrate parser in your code
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### Features of the parser (including inheritance from libfdf)
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- Include another input file for parser to read using:
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` %include global.inp`
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- Include a data file for parser to read using:
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` load label filename`
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Here, depending upon the label, parser will provide the filename. For example,
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` load basis cc-pvtz.gbs`
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- Read molecular coordinates directly from the input file using
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```perl
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%block molecule
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12
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#benzene comment
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C 0.00000 1.40272 0
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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H -2.15666 1.24515 0
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C -1.21479 -0.70136 0
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H -2.15666 -1.24515 0
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C 0.00000 -1.40272 0
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H 0.00000 -2.49029 0
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C 1.21479 -0.70136 0
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H 2.15666 -1.24515 0
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C 1.21479 0.70136 0
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H 2.15666 1.24515 0
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%endblock
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```
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- Read molecular coordinates from an external .xyz file using
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` %block molecule < caffeine.xyz `
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- Group certain keywords using the %module construct
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```perl
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%module DMC
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tau = 0.04
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etrial = -15 Ha
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%endmodule
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```
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- Logical variables accept true, TRUE, T, 1, .true. as valid keywords for true
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` optimize_wavefunction true`
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**bold text**
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### Italic
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*italicized text*
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### Blockquote
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> blockquote
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### Ordered List
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1. First item
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2. Second item
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3. Third item
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### Unordered List
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- First item
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- Second item
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- Third item
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### Code
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`code`
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### Horizontal Rule
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---
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### Link
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[title](https://www.example.com)
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### Image
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## Extended Syntax
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These elements extend the basic syntax by adding additional features. Not all Markdown applications support these elements.
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### Table
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| Syntax | Description |
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| ----------- | ----------- |
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| Header | Title |
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| Paragraph | Text |
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### Fenced Code Block
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```
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{
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"firstName": "John",
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"lastName": "Smith",
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"age": 25
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}
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```
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### Footnote
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Here's a sentence with a footnote. [^1]
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[^1]: This is the footnote.
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### Heading ID
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### My Great Heading {#custom-id}
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### Definition List
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term
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: definition
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### Strikethrough
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~~The world is flat.~~
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### Task List
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- [x] Write the press release
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- [ ] Update the website
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- [ ] Contact the media
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@ -1,5 +1,8 @@
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#!/bin/bash
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#!/bin/bash
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ifort -c m_periodic_table.F90
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FC=ifort
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ifort -c m_keywords.F90
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echo $FC
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ifort iochamp.f90 m_keywords.o m_periodic_table.o /usr/local/lib/libfdf.a
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$FC -c m_periodic_table.F90
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$FC -c m_keywords.F90
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$FC iochamp.f90 m_keywords.o m_periodic_table.o /usr/local/lib/libfdf.a
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